ID: ALA5281669

Max Phase: Preclinical

Molecular Formula: C32H24ClN2NaO5

Molecular Weight: 553.01

Representations

Canonical SMILES:  CC(OC(=O)Nc1c(-c2ccc(-c3ccc(C4(C(=O)[O-])CC4)cc3)cc2)oc2cnccc12)c1ccccc1Cl.[Na+]

Standard InChI:  InChI=1S/C32H25ClN2O5.Na/c1-19(24-4-2-3-5-26(24)33)39-31(38)35-28-25-14-17-34-18-27(25)40-29(28)22-8-6-20(7-9-22)21-10-12-23(13-11-21)32(15-16-32)30(36)37;/h2-14,17-19H,15-16H2,1H3,(H,35,38)(H,36,37);/q;+1/p-1

Standard InChI Key:  AJSYCPSJYLTWHY-UHFFFAOYSA-M

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: 553.01

Molecular Weight (Monoisotopic): 552.1452

AlogP: 8.24

#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: 4.59

CX Basic pKa: 3.39

CX LogP: 6.81

CX LogD: 4.24

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.21

Np Likeness Score: -0.33

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