ID: ALA5285905

Max Phase: Preclinical

Molecular Formula: C30H27ClN2O5

Molecular Weight: 531.01

Representations

Canonical SMILES:  Cc1noc(-c2ccc(-c3ccc(CC(=O)O)c4c3CCC4)cc2)c1NC(=O)OC(C)c1ccccc1Cl

Standard InChI:  InChI=1S/C30H27ClN2O5/c1-17-28(32-30(36)37-18(2)22-6-3-4-9-26(22)31)29(38-33-17)20-12-10-19(11-13-20)24-15-14-21(16-27(34)35)23-7-5-8-25(23)24/h3-4,6,9-15,18H,5,7-8,16H2,1-2H3,(H,32,36)(H,34,35)

Standard InChI Key:  KLQRMJSKKJLJSV-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 531.01

Molecular Weight (Monoisotopic): 530.1608

AlogP: 7.40

#Rotatable Bonds: 7

Polar Surface Area: 101.66

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.72

CX Basic pKa: 0.67

CX LogP: 6.93

CX LogD: 4.31

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.26

Np Likeness Score: -0.56

References

1. Meduri B, Pujar GV, Durai Ananda Kumar T, Akshatha HS, Sethu AK, Singh M, Kanagarla A, Mathew B..  (2021)  Lysophosphatidic acid (LPA) receptor modulators: Structural features and recent development.,  222  [PMID:34126459] [10.1016/j.ejmech.2021.113574]

Source

Source(1):

• Scientific Literature