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Identification
NameSC-74020
Accession NumberDB01630  (EXPT01815)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers
  • SC 74020
  • SC74020
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 574.732
Monoisotopic: 574.282505786
Chemical FormulaC29H42N4O6S
InChI KeyInChIKey=YJNCFXPJICILOK-HHHXNRCGSA-N
InChI
InChI=1S/C29H42N4O6S/c1-4-5-6-7-23-8-10-24(11-9-23)28(34)30-25-12-14-26(15-13-25)40(37,38)33(27(22(2)3)29(35)31-36)17-16-32-18-20-39-21-19-32/h8-15,22,27,36H,4-7,16-21H2,1-3H3,(H,30,34)(H,31,35)/t27-/m1/s1
IUPAC Name
N-(4-{[(1R)-1-(hydroxycarbamoyl)-2-methylpropyl][2-(morpholin-4-yl)ethyl]sulfamoyl}phenyl)-4-pentylbenzamide
SMILES
CCCCCC1=CC=C(C=C1)C(=O)NC1=CC=C(C=C1)S(=O)(=O)N(CCN1CCOCC1)[[email protected]](C(C)C)C(=O)NO
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as n-phenylbenzamides. These are benzamides that are N-linked to a phenyl group via the carboxamide group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzamides
Direct ParentN-phenylbenzamides
Alternative Parents
Substituents
  • N-phenylbenzamide
  • N-arylamide
  • Benzenesulfonamide
  • Benzoic acid or derivatives
  • Benzoyl
  • Oxazinane
  • Morpholine
  • Aminosulfonyl compound
  • Sulfonyl
  • Sulfonic acid derivative
  • Sulfonamide
  • Tertiary aliphatic amine
  • Tertiary amine
  • Secondary carboxylic acid amide
  • Hydroxamic acid
  • Carboxamide group
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Ether
  • Dialkyl ether
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.8977
Blood Brain Barrier-0.6306
Caco-2 permeable-0.5963
P-glycoprotein substrateSubstrate0.7822
P-glycoprotein inhibitor IInhibitor0.6252
P-glycoprotein inhibitor IINon-inhibitor0.8208
Renal organic cation transporterNon-inhibitor0.8942
CYP450 2C9 substrateNon-substrate0.7001
CYP450 2D6 substrateNon-substrate0.7988
CYP450 3A4 substrateSubstrate0.5355
CYP450 1A2 substrateNon-inhibitor0.8419
CYP450 2C9 inhibitorNon-inhibitor0.6814
CYP450 2D6 inhibitorNon-inhibitor0.8944
CYP450 2C19 inhibitorNon-inhibitor0.7916
CYP450 3A4 inhibitorNon-inhibitor0.8208
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9313
Ames testNon AMES toxic0.6028
CarcinogenicityNon-carcinogens0.6487
BiodegradationNot ready biodegradable0.9932
Rat acute toxicity2.5528 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9503
hERG inhibition (predictor II)Inhibitor0.5
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0101 mg/mLALOGPS
logP3.78ALOGPS
logP4.33ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)8.71ChemAxon
pKa (Strongest Basic)5.11ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area128.28 Å2ChemAxon
Rotatable Bond Count13ChemAxon
Refractivity157.24 m3·mol-1ChemAxon
Polarizability63.92 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Zinc ion binding
Specific Function:
Ubiquitinous metalloproteinase that is involved in diverse functions such as remodeling of the vasculature, angiogenesis, tissue repair, tumor invasion, inflammation, and atherosclerotic plaque rupture. As well as degrading extracellular matrix proteins, can also act on several nonmatrix proteins such as big endothelial 1 and beta-type CGRP promoting vasoconstriction. Also cleaves KISS at a Gly...
Gene Name:
MMP2
Uniprot ID:
P08253
Molecular Weight:
73881.695 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:15