5-Chloro-2-({[4-(1H-pyrrol-1-yl)phenyl]carbonyl}amino)benzoic acid hydrochloride

ID: ALA4211050

Chembl Id: CHEMBL4211050

PubChem CID: 66681185

Max Phase: Preclinical

Molecular Formula: C18H14Cl2N2O3

Molecular Weight: 340.77

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cl.O=C(Nc1ccc(Cl)cc1C(=O)O)c1ccc(-n2cccc2)cc1

Standard InChI:  InChI=1S/C18H13ClN2O3.ClH/c19-13-5-8-16(15(11-13)18(23)24)20-17(22)12-3-6-14(7-4-12)21-9-1-2-10-21;/h1-11H,(H,20,22)(H,23,24);1H

Standard InChI Key:  XLNQDAXPMHGEOZ-UHFFFAOYSA-N

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: 340.77Molecular Weight (Monoisotopic): 340.0615AlogP: 4.08#Rotatable Bonds: 4
Polar Surface Area: 71.33Molecular Species: ACIDHBA: 3HBD: 2
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 3.36CX Basic pKa: CX LogP: 4.94CX LogD: 1.53
Aromatic Rings: 3Heavy Atoms: 24QED Weighted: 0.75Np Likeness Score: -1.72

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