ID: ALA5277897

Max Phase: Preclinical

Molecular Formula: C32H25N2NaO5

Molecular Weight: 518.57

Representations

Canonical SMILES:  CC(OC(=O)Nc1c(-c2ccc(-c3ccc(C4(C(=O)[O-])CC4)cc3)cc2)oc2cnccc12)c1ccccc1.[Na+]

Standard InChI:  InChI=1S/C32H26N2O5.Na/c1-20(21-5-3-2-4-6-21)38-31(37)34-28-26-15-18-33-19-27(26)39-29(28)24-9-7-22(8-10-24)23-11-13-25(14-12-23)32(16-17-32)30(35)36;/h2-15,18-20H,16-17H2,1H3,(H,34,37)(H,35,36);/q;+1/p-1

Standard InChI Key:  JWKAPGHOCMHUHF-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: 518.57

Molecular Weight (Monoisotopic): 518.1842

AlogP: 7.59

#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: 6.21

CX LogD: 3.64

Aromatic Rings: 5

Heavy Atoms: 39

QED Weighted: 0.23

Np Likeness Score: -0.21

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