ID: ALA4202481

Max Phase: Preclinical

Molecular Formula: C24H24ClNO3

Molecular Weight: 409.91

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1ccc(Cl)cc1C(=O)O)c1cccc(C23CC4CC(CC(C4)C2)C3)c1

Standard InChI:  InChI=1S/C24H24ClNO3/c25-19-4-5-21(20(10-19)23(28)29)26-22(27)17-2-1-3-18(9-17)24-11-14-6-15(12-24)8-16(7-14)13-24/h1-5,9-10,14-16H,6-8,11-13H2,(H,26,27)(H,28,29)

Standard InChI Key:  UXSVQZKMKNVUKE-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: 409.91

Molecular Weight (Monoisotopic): 409.1445

AlogP: 5.76

#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: 6.33

CX LogD: 2.91

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.67

Np Likeness Score: -0.86

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