ID: ALA3218459

Max Phase: Preclinical

Molecular Formula: C35H54F3N2O7P

Molecular Weight: 702.79

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O)Cc1ccc(OCc2cc(OCC(F)(F)F)ccn2)cc1

Standard InChI:  InChI=1S/C35H54F3N2O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-34(41)40-31(27-47-48(42,43)44)24-29-18-20-32(21-19-29)45-26-30-25-33(22-23-39-30)46-28-35(36,37)38/h18-23,25,31H,2-17,24,26-28H2,1H3,(H,40,41)(H2,42,43,44)/t31-/m1/s1

Standard InChI Key:  FFMZNYWFUDQTJJ-WJOKGBTCSA-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: 702.79

Molecular Weight (Monoisotopic): 702.3621

AlogP: 9.00

#Rotatable Bonds: 27

Polar Surface Area: 127.21

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.59

CX Basic pKa: 5.07

CX LogP: 6.64

CX LogD: 5.83

Aromatic Rings: 2

Heavy Atoms: 48

QED Weighted: 0.06

Np Likeness Score: -0.39

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