ID: ALA328016

Max Phase: Preclinical

Molecular Formula: C34H52NO6P

Molecular Weight: 601.77

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](COP(=O)(O)O)Cc1ccc(OCc2ccccc2)cc1

Standard InChI:  InChI=1S/C34H52NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-34(36)35-32(29-41-42(37,38)39)27-30-23-25-33(26-24-30)40-28-31-20-17-16-18-21-31/h9-10,16-18,20-21,23-26,32H,2-8,11-15,19,22,27-29H2,1H3,(H,35,36)(H2,37,38,39)/b10-9-/t32-/m0/s1

Standard InChI Key:  NJLPYJKKKSBCSK-WDCKUFQWSA-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: 601.77

Molecular Weight (Monoisotopic): 601.3532

AlogP: 8.44

#Rotatable Bonds: 24

Polar Surface Area: 105.09

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.59

CX Basic pKa:

CX LogP: 9.03

CX LogD: 5.81

Aromatic Rings: 2

Heavy Atoms: 42

QED Weighted: 0.06

Np Likeness Score: 0.25

References

1. Heasley BH, Jarosz R, Lynch KR, Macdonald TL..  (2004)  Initial structure-activity relationships of lysophosphatidic acid receptor antagonists: discovery of a high-affinity LPA1/LPA3 receptor antagonist.,  14  (11): [PMID:15125924] [10.1016/j.bmcl.2004.03.076]

2. Gonzalez-Gil I, Zian D, Vazquez-Villa H, Ortega-Gutierrez S, Lopez-Rodriguez ML.  (2015)  The status of the lysophosphatidic acid receptor type 1 (LPA1R),  6  (1): [10.1039/C4MD00333K]

Source

Source(1):

• Scientific Literature