SC-74020
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Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- SC-74020
- DrugBank Accession Number
- DB01630
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 574.732
Monoisotopic: 574.282505786 - Chemical Formula
- C29H42N4O6S
- Synonyms
- Not Available
- External IDs
- SC 74020
- SC74020
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism A72 kDa type IV collagenase inhibitorHumans - 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- 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
- Alpha-amino acid or derivatives / Amine / Amino acid or derivatives / Aminosulfonyl compound / Aromatic heteromonocyclic compound / Azacycle / Benzamide / Benzanilide / Benzenesulfonamide / Benzenesulfonyl group show 28 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- sulfonamide, benzamides, hydroxamic acid, morpholines (CHEBI:43207)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- 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)[C@H](C(C)C)C(=O)NO
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5288596
- PubChem Substance
- 46508106
- ChemSpider
- 4450725
- BindingDB
- 50026872
- ChEMBL
- CHEMBL1233506
- ZINC
- ZINC000053683177
- PDBe Ligand
- I52
- PDB Entries
- 1hov
Clinical Trials
- Clinical Trials
Clinical Trial & Rare Diseases Add-on Data Package
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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
Property Value Source Water Solubility 0.0101 mg/mL ALOGPS logP 3.78 ALOGPS logP 4.33 Chemaxon logS -4.8 ALOGPS pKa (Strongest Acidic) 8.71 Chemaxon pKa (Strongest Basic) 5.11 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 128.28 Å2 Chemaxon Rotatable Bond Count 13 Chemaxon Refractivity 157.24 m3·mol-1 Chemaxon Polarizability 63.92 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.8977 Blood Brain Barrier - 0.6306 Caco-2 permeable - 0.5963 P-glycoprotein substrate Substrate 0.7822 P-glycoprotein inhibitor I Inhibitor 0.6252 P-glycoprotein inhibitor II Non-inhibitor 0.8208 Renal organic cation transporter Non-inhibitor 0.8942 CYP450 2C9 substrate Non-substrate 0.7001 CYP450 2D6 substrate Non-substrate 0.7988 CYP450 3A4 substrate Substrate 0.5355 CYP450 1A2 substrate Non-inhibitor 0.8419 CYP450 2C9 inhibitor Non-inhibitor 0.6814 CYP450 2D6 inhibitor Non-inhibitor 0.8944 CYP450 2C19 inhibitor Non-inhibitor 0.7916 CYP450 3A4 inhibitor Non-inhibitor 0.8208 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9313 Ames test Non AMES toxic 0.6028 Carcinogenicity Non-carcinogens 0.6487 Biodegradation Not ready biodegradable 0.9932 Rat acute toxicity 2.5528 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9503 hERG inhibition (predictor II) Inhibitor 0.5
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 232.31958 predictedDeepCCS 1.0 (2019) [M+H]+ 234.50528 predictedDeepCCS 1.0 (2019) [M+Na]+ 240.41782 predictedDeepCCS 1.0 (2019)
Targets
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1. Details72 kDa type IV collagenase
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General 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-|-Leu bond. Appears to have a role in myocardial cell death pathways. Contributes to myocardial oxidative stress by regulating the activity of GSK3beta. Cleaves GSK3beta in vitro. Involved in the formation of the fibrovascular tissues in association with MMP14
- Specific Function
- endopeptidase activity
- Gene Name
- MMP2
- Uniprot ID
- P08253
- Uniprot Name
- 72 kDa type IV collagenase
- Molecular Weight
- 73881.695 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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. [Article]
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
Drug created at June 13, 2005 13:24 / Updated at August 26, 2024 19:22