ID: ALA3218460

Max Phase: Preclinical

Molecular Formula: C34H50F3N2O6P

Molecular Weight: 670.75

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCCCCCCC(=O)N[C@@H](/C=C/P(=O)(O)O)Cc1ccc(OCc2cc(OCC(F)(F)F)ccn2)cc1

Standard InChI:  InChI=1S/C34H50F3N2O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-33(40)39-29(21-23-46(41,42)43)24-28-16-18-31(19-17-28)44-26-30-25-32(20-22-38-30)45-27-34(35,36)37/h16-23,25,29H,2-15,24,26-27H2,1H3,(H,39,40)(H2,41,42,43)/b23-21+/t29-/m0/s1

Standard InChI Key:  PHXJFMYKLBONBN-QWXNGLIISA-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: 670.75

Molecular Weight (Monoisotopic): 670.3359

AlogP: 8.80

#Rotatable Bonds: 24

Polar Surface Area: 117.98

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.56

CX Basic pKa: 5.09

CX LogP: 6.09

CX LogD: 5.29

Aromatic Rings: 2

Heavy Atoms: 46

QED Weighted: 0.08

Np Likeness Score: -0.34

References

1. East JE, Carter KM, Kennedy PC, Schulte NA, Toews ML, Lynch KR, Macdonald TL..  (2011)  Development of a phosphatase-resistant, L-tyrosine derived LPA1/LPA3 dual antagonist.,  2  (4): [PMID:22180836] [10.1039/c0md00273a]

Source

Source(1):

• Scientific Literature