ID: ALA4215648

Max Phase: Preclinical

Molecular Formula: C24H16ClNO3

Molecular Weight: 401.85

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1ccc(Cl)cc1C(=O)O)c1cccc(-c2cccc3ccccc23)c1

Standard InChI:  InChI=1S/C24H16ClNO3/c25-18-11-12-22(21(14-18)24(28)29)26-23(27)17-8-3-7-16(13-17)20-10-4-6-15-5-1-2-9-19(15)20/h1-14H,(H,26,27)(H,28,29)

Standard InChI Key:  FSAPKGGWSCLGCG-UHFFFAOYSA-N

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: 401.85

Molecular Weight (Monoisotopic): 401.0819

AlogP: 6.11

#Rotatable Bonds: 4

Polar Surface Area: 66.40

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.36

CX Basic pKa:

CX LogP: 6.61

CX LogD: 3.20

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.43

Np Likeness Score: -1.01

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