ID: ALA4216092

Max Phase: Preclinical

Molecular Formula: C28H28ClN3O5

Molecular Weight: 522.00

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(COCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1ccc(Cl)cc1C(=O)O

Standard InChI:  InChI=1S/C28H28ClN3O5/c29-22-11-12-24(23(17-22)28(35)36)30-25(33)18-37-19-26(34)31-13-15-32(16-14-31)27(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-12,17,27H,13-16,18-19H2,(H,30,33)(H,35,36)

Standard InChI Key:  NYFQDUPIZKZQAX-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: 522.00

Molecular Weight (Monoisotopic): 521.1717

AlogP: 3.93

#Rotatable Bonds: 9

Polar Surface Area: 99.18

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.37

CX Basic pKa: 7.17

CX LogP: 1.72

CX LogD: 1.39

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.44

Np Likeness Score: -1.38

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