(3S)-1-bromo-4-((Z)-hexadec-9-enoyloxy)-3-hydroxybutylphosphonic acid

ID: ALA3621964

Chembl Id: CHEMBL3621964

PubChem CID: 122191544

Max Phase: Preclinical

Molecular Formula: C20H38BrO6P

Molecular Weight: 485.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)CC(Br)P(=O)(O)O

Standard InChI:  InChI=1S/C20H38BrO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(23)27-17-18(22)16-19(21)28(24,25)26/h7-8,18-19,22H,2-6,9-17H2,1H3,(H2,24,25,26)/b8-7-/t18-,19?/m0/s1

Standard InChI Key:  ZHWWGWUYVZSXFU-RNTRHVQYSA-N

Alternative Forms

1. Parent:

   

   ALA3621964

   ---

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

Calculated Properties

Molecular Weight: 485.40

Molecular Weight (Monoisotopic): 484.1589

AlogP: 5.44

#Rotatable Bonds: 18

Polar Surface Area: 104.06

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 1.57

CX Basic pKa: ┄

CX LogP: 4.97

CX LogD: 2.58

Aromatic Rings: ┄

Heavy Atoms: 28

QED Weighted: 0.08

Np Likeness Score: 0.88

References

1. 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