Sodium 5-chloro-2-({[3-(isoquinolin-4-yl)phenyl]carbonyl}amino)benzoate

ID: ALA4203968

Chembl Id: CHEMBL4203968

PubChem CID: 66680174

Max Phase: Preclinical

Molecular Formula: C23H14ClN2NaO3

Molecular Weight: 402.84

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(Cl)cc1C(=O)[O-])c1cccc(-c2cncc3ccccc23)c1.[Na+]

Standard InChI:  InChI=1S/C23H15ClN2O3.Na/c24-17-8-9-21(19(11-17)23(28)29)26-22(27)15-6-3-5-14(10-15)20-13-25-12-16-4-1-2-7-18(16)20;/h1-13H,(H,26,27)(H,28,29);/q;+1/p-1

Standard InChI Key:  WLNYYAOBLCPTOQ-UHFFFAOYSA-M

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: 402.84Molecular Weight (Monoisotopic): 402.0771AlogP: 5.51#Rotatable Bonds: 4
Polar Surface Area: 79.29Molecular Species: ACIDHBA: 3HBD: 2
#RO5 Violations: 1HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski): 1
CX Acidic pKa: 3.35CX Basic pKa: 4.92CX LogP: 4.31CX LogD: 2.16
Aromatic Rings: 4Heavy Atoms: 29QED Weighted: 0.47Np Likeness Score: -1.11

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