Fluoro[(2S)-2-methoxy-3-{[(9Z)-octadec-9-enoyl]oxy}propyl]propanedioic Acid

ID: ALA4648653

PubChem CID: 156020199

Max Phase: Preclinical

Molecular Formula: C25H43FO7

Molecular Weight: 474.61

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C25H43FO7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(27)33-20-21(32-2)19-25(26,23(28)29)24(30)31/h10-11,21H,3-9,12-20H2,1-2H3,(H,28,29)(H,30,31)/b11-10-/t21-/m0/s1

Standard InChI Key:  VSLGNBVETXWRGU-XPTLAUCJSA-N

Molfile:  

 
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   35.2076  -25.8679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 32 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4648653

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 474.61

Molecular Weight (Monoisotopic): 474.2993

AlogP: 5.85

#Rotatable Bonds: 22

Polar Surface Area: 110.13

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 2.39

CX Basic pKa: ┄

CX LogP: 6.75

CX LogD: 1.27

Aromatic Rings: ┄

Heavy Atoms: 33

QED Weighted: 0.09

Np Likeness Score: 0.71

References

1. González-Gil I, Zian D, Vázquez-Villa H, Hernández-Torres G, Martínez RF, Khiar-Fernández N, Rivera R, Kihara Y, Devesa I, Mathivanan S, Del Valle CR, Zambrana-Infantes E, Puigdomenech M, Cincilla G, Sanchez-Martinez M, Rodríguez de Fonseca F, Ferrer-Montiel AV, Chun J, López-Vales R, López-Rodríguez ML, Ortega-Gutiérrez S..  (2020)  A Novel Agonist of the Type 1 Lysophosphatidic Acid Receptor (LPA₁), UCM-05194, Shows Efficacy in Neuropathic Pain Amelioration.,  63  (5): [PMID:31790581] [10.1021/acs.jmedchem.9b01287]

Source

Source(1):

• Scientific Literature