ID: ALA4211726

Max Phase: Preclinical

Molecular Formula: C19H12ClN2NaO3

Molecular Weight: 352.78

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1ccc(Cl)cc1C(=O)[O-])c1cccc(-c2ccncc2)c1.[Na+]

Standard InChI:  InChI=1S/C19H13ClN2O3.Na/c20-15-4-5-17(16(11-15)19(24)25)22-18(23)14-3-1-2-13(10-14)12-6-8-21-9-7-12;/h1-11H,(H,22,23)(H,24,25);/q;+1/p-1

Standard InChI Key:  OBVZORUOTOHWLI-UHFFFAOYSA-M

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 352.78

Molecular Weight (Monoisotopic): 352.0615

AlogP: 4.35

#Rotatable Bonds: 4

Polar Surface Area: 79.29

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.35

CX Basic pKa: 5.02

CX LogP: 3.31

CX LogD: 1.21

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.73

Np Likeness Score: -1.34

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

Source(1):

• Scientific Literature