ID: ALA4218927

Max Phase: Preclinical

Molecular Formula: C20H18ClNO3

Molecular Weight: 355.82

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1ccc(Cl)cc1C(=O)O)c1cccc(C2=CCCCC2)c1

Standard InChI:  InChI=1S/C20H18ClNO3/c21-16-9-10-18(17(12-16)20(24)25)22-19(23)15-8-4-7-14(11-15)13-5-2-1-3-6-13/h4-5,7-12H,1-3,6H2,(H,22,23)(H,24,25)

Standard InChI Key:  MVYWOWPFJZVHIE-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: 355.82

Molecular Weight (Monoisotopic): 355.0975

AlogP: 5.25

#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: 5.82

CX LogD: 2.41

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.79

Np Likeness Score: -0.95

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