(S,Z)-O-2-methoxy-3-(octadec-9-enyloxy)propyl O,O-dihydrogen phosphorothioate

ID: ALA3621962

PubChem CID: 56947064

Product Number: A607509, Order Now?

Max Phase: Preclinical

Molecular Formula: C22H45O5PS

Molecular Weight: 452.64

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCC/C=C\CCCCCCCCOC[C@@H](COP(O)(O)=S)OC

Standard InChI:  InChI=1S/C22H45O5PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-20-22(25-2)21-27-28(23,24)29/h10-11,22H,3-9,12-21H2,1-2H3,(H2,23,24,29)/b11-10-/t22-/m0/s1

Standard InChI Key:  FEHMGBUAJYEJMW-YRBAHSOBSA-N

Molfile:  

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   26.0029   -1.5008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   28.5998    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   30.9389    1.3502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8998    1.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.9392    0.1503    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   27.0430   -2.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA3621962

   alkyl OMPT

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: 452.64

Molecular Weight (Monoisotopic): 452.2725

AlogP: 6.28

#Rotatable Bonds: 22

Polar Surface Area: 68.15

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 2.15

CX Basic pKa: ┄

CX LogP: 7.40

CX LogD: 4.17

Aromatic Rings: ┄

Heavy Atoms: 29

QED Weighted: 0.11

Np Likeness Score: 0.97

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