ID: ALA4214513

Max Phase: Preclinical

Molecular Formula: C18H18ClNO3

Molecular Weight: 331.80

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)O)cc1

Standard InChI:  InChI=1S/C18H18ClNO3/c1-18(2,3)12-6-4-11(5-7-12)16(21)20-15-9-8-13(19)10-14(15)17(22)23/h4-10H,1-3H3,(H,20,21)(H,22,23)

Standard InChI Key:  ORQXRTACBFCKCS-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: 331.80

Molecular Weight (Monoisotopic): 331.0975

AlogP: 4.59

#Rotatable Bonds: 3

Polar Surface Area: 66.40

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.36

CX Basic pKa:

CX LogP: 5.52

CX LogD: 2.11

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.86

Np Likeness Score: -1.35

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