NAV

CGS-27023

Identification

Generic Name
CGS-27023
DrugBank Accession Number
DB07556
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 393.457
Monoisotopic: 393.135841551
Chemical Formula
C18H23N3O5S
Synonyms
Not Available
External IDs
  • CGS-27023
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UMacrophage metalloelastaseNot AvailableHumans
UInterstitial collagenaseNot AvailableHumans
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Products

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Product Ingredients
IngredientUNIICASInChI Key
CGS-27023 hydrochlorideBS0VY94Q43169799-04-6ZVYIZSNCEAHMCF-UNTBIKODSA-N

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as valine and derivatives. These are compounds containing valine or a derivative thereof resulting from reaction of valine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Valine and derivatives
Alternative Parents
Benzenesulfonamides / Benzenesulfonyl compounds / Phenoxy compounds / Anisoles / Methoxybenzenes / Alkyl aryl ethers / Pyridines and derivatives / Organosulfonamides / Aminosulfonyl compounds / Heteroaromatic compounds
show 7 more
Substituents
Alkyl aryl ether / Aminosulfonyl compound / Anisole / Aromatic heteromonocyclic compound / Azacycle / Benzenesulfonamide / Benzenesulfonyl group / Benzenoid / Carbonyl group / Ether
show 21 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
80AXY59IT2
CAS number
161314-70-1
InChI Key
BSIZUMJRKYHEBR-QGZVFWFLSA-N
InChI
InChI=1S/C18H23N3O5S/c1-13(2)17(18(22)20-23)21(12-14-5-4-10-19-11-14)27(24,25)16-8-6-15(26-3)7-9-16/h4-11,13,17,23H,12H2,1-3H3,(H,20,22)/t17-/m1/s1
IUPAC Name
(2R)-N-hydroxy-3-methyl-2-{N-[(pyridin-3-yl)methyl]4-methoxybenzenesulfonamido}butanamide
SMILES
COC1=CC=C(C=C1)S(=O)(=O)N(CC1=CC=CN=C1)[C@H](C(C)C)C(=O)NO

References

General References
Not Available
PubChem Compound
446504
PubChem Substance
99444027
ChemSpider
393838
BindingDB
8465
ChEMBL
CHEMBL267178
PDBe Ligand
CGS
PDB Entries
1jiz / 2w0d / 3ayk / 4ayk

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0525 mg/mLALOGPS
logP1.02ALOGPS
logP1.5Chemaxon
logS-3.9ALOGPS
pKa (Strongest Acidic)8.71Chemaxon
pKa (Strongest Basic)4.81Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area108.83 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity100.09 m3·mol-1Chemaxon
Polarizability39.17 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8714
Blood Brain Barrier-0.6718
Caco-2 permeable-0.6175
P-glycoprotein substrateNon-substrate0.5366
P-glycoprotein inhibitor INon-inhibitor0.5925
P-glycoprotein inhibitor IIInhibitor0.7671
Renal organic cation transporterNon-inhibitor0.843
CYP450 2C9 substrateNon-substrate0.5682
CYP450 2D6 substrateNon-substrate0.8138
CYP450 3A4 substrateSubstrate0.5238
CYP450 1A2 substrateNon-inhibitor0.7898
CYP450 2C9 inhibitorNon-inhibitor0.5896
CYP450 2D6 inhibitorNon-inhibitor0.8377
CYP450 2C19 inhibitorNon-inhibitor0.6025
CYP450 3A4 inhibitorInhibitor0.6412
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6092
Ames testNon AMES toxic0.601
CarcinogenicityNon-carcinogens0.6397
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.4988 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9945
hERG inhibition (predictor II)Non-inhibitor0.542
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0006-9613000000-77656e3eb71e2273b50f
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-006x-0947000000-cfd996a946e4c64dbaa2
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004l-0895000000-75f5ca7568ea0054c091
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0696000000-959231bfa4579db1fb18
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0adi-0960000000-b4ea012246fea3930027
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-052f-5912000000-833e09aa2885866b16c7
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-096r-2910000000-3e45aed9ac3b4f629e15
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-185.77213
predicted
DeepCCS 1.0 (2019)
[M+H]+188.13011
predicted
DeepCCS 1.0 (2019)
[M+Na]+194.66798
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Macrophage metalloelastase
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
May be involved in tissue injury and remodeling. Has significant elastolytic activity. Can accept large and small amino acids at the P1' site, but has a preference for leucine. Aromatic or hydropho...
Gene Name
MMP12
Uniprot ID
P39900
Uniprot Name
Macrophage metalloelastase
Molecular Weight
54001.175 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Details2. Interstitial collagenase
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Cleaves collagens of types I, II, and III at one site in the helical domain. Also cleaves collagens of types VII and X. In case of HIV infection, interacts and cleaves the secreted viral Tat protei...
Gene Name
MMP1
Uniprot ID
P03956
Uniprot Name
Interstitial collagenase
Molecular Weight
54006.61 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]

Drug created at September 15, 2010 21:23 / Updated at June 12, 2020 16:52