ID: ALA3763351

Max Phase: Preclinical

Molecular Formula: C40H76NO8PS2

Molecular Weight: 794.15

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCC/C=C\CCCCCCSCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CSCCCCCC/C=C\CCCCCC

Standard InChI:  InChI=1S/C40H76NO8PS2/c1-6-8-10-12-14-16-18-20-22-24-26-28-32-51-36-39(42)46-34-38(35-48-50(44,45)47-31-30-41(3,4)5)49-40(43)37-52-33-29-27-25-23-21-19-17-15-13-11-9-7-2/h16-19,38H,6-15,20-37H2,1-5H3/b18-16-,19-17-/t38-/m1/s1

Standard InChI Key:  AVDPRDFNNJEOEP-VHQDNGOZSA-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: 794.15

Molecular Weight (Monoisotopic): 793.4750

AlogP: 10.07

#Rotatable Bonds: 38

Polar Surface Area: 111.19

Molecular Species: ACID

HBA: 10

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.86

CX Basic pKa:

CX LogP: 6.99

CX LogD: 9.01

Aromatic Rings: 0

Heavy Atoms: 52

QED Weighted: 0.02

Np Likeness Score: 0.38

References

1. Lund J, Stensrud C, Rajender, Bohov P, Thoresen GH, Berge RK, Wright M, Kamal A, Rustan AC, Miller AD, Skorve J..  (2016)  The molecular structure of thio-ether fatty acids influences PPAR-dependent regulation of lipid metabolism.,  24  (6): [PMID:26874397] [10.1016/j.bmc.2016.01.045]

Source

Source(1):

• Scientific Literature