SC-74020

Identification

Name
SC-74020
Accession Number
DB01630  (EXPT01815)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
SC 74020 / SC74020
Categories
UNII
Not Available
CAS number
Not Available
Weight
Average: 574.732
Monoisotopic: 574.282505786
Chemical Formula
C29H42N4O6S
InChI Key
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

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
U72 kDa type IV collagenaseNot AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
5288596
PubChem Substance
46508106
ChemSpider
4450725
ChEMBL
CHEMBL1233506
HET
I52
PDB Entries
1hov

Clinical Trials

Clinical Trials
Not Available

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 Solubility0.0101 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 FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
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)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Anilides
Direct Parent
Benzanilides
Alternative Parents
Valine and derivatives / Benzenesulfonamides / Benzamides / Benzenesulfonyl compounds / Benzoyl derivatives / Organosulfonamides / Morpholines / Aminosulfonyl compounds / Hydroxamic acids / Secondary carboxylic acid amides
show 8 more
Substituents
Benzanilide / Valine or derivatives / Alpha-amino acid or derivatives / Benzenesulfonamide / Benzamide / Benzoic acid or derivatives / Benzenesulfonyl group / Benzoyl / Morpholine / Oxazinane
show 28 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
sulfonamide, benzamides, hydroxamic acid, morpholines (CHEBI:43207)

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 rup...
Gene Name
MMP2
Uniprot ID
P08253
Uniprot Name
72 kDa type IV collagenase
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]

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 14:46