5-Chloro-2-({[4-(phenylcarbonyl)phenyl]carbonyl}amino)benzoic acid

ID: ALA4206161

Chembl Id: CHEMBL4206161

PubChem CID: 60008645

Max Phase: Preclinical

Molecular Formula: C21H14ClNO4

Molecular Weight: 379.80

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(Cl)cc1C(=O)O)c1ccc(C(=O)c2ccccc2)cc1

Standard InChI:  InChI=1S/C21H14ClNO4/c22-16-10-11-18(17(12-16)21(26)27)23-20(25)15-8-6-14(7-9-15)19(24)13-4-2-1-3-5-13/h1-12H,(H,23,25)(H,26,27)

Standard InChI Key:  OQWMCYZSVUQQMN-UHFFFAOYSA-N

Alternative Forms

Associated Targets(Human)

SERPINE1 Tchem Plasminogen activator inhibitor-1 (498 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Rattus norvegicus (775804 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 379.80Molecular Weight (Monoisotopic): 379.0611AlogP: 4.52#Rotatable Bonds: 5
Polar Surface Area: 83.47Molecular Species: ACIDHBA: 3HBD: 2
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 3.36CX Basic pKa: CX LogP: 5.44CX LogD: 2.02
Aromatic Rings: 3Heavy Atoms: 27QED Weighted: 0.64Np Likeness Score: -0.98

References

1. Yamaoka N, Murano K, Kodama H, Maeda A, Dan T, Nakabayashi T, Miyata T, Meguro K..  (2018)  Identification of novel plasminogen activator inhibitor-1 inhibitors with improved oral bioavailability: Structure optimization of N-acylanthranilic acid derivatives.,  28  (4): [PMID:29366646] [10.1016/j.bmcl.2017.11.016]

Source