ID: ALA3605580

Max Phase: Preclinical

Molecular Formula: C24H50ClNO2S

Molecular Weight: 416.74

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C(CCCCCCCCCCCCCCCC)S(=O)(=O)CCC[N+](C)(C)C.[Cl-]

Standard InChI:  InChI=1S/C24H50NO2S.ClH/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24(2)28(26,27)23-20-22-25(3,4)5;/h2,6-23H2,1,3-5H3;1H/q+1;/p-1

Standard InChI Key:  VBWFCMBRYMHQOO-UHFFFAOYSA-M

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: 416.74

Molecular Weight (Monoisotopic): 416.3557

AlogP: 6.88

#Rotatable Bonds: 20

Polar Surface Area: 34.14

Molecular Species:

HBA: 2

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.55

CX LogD: 2.55

Aromatic Rings: 0

Heavy Atoms: 28

QED Weighted: 0.16

Np Likeness Score: 0.34

References

1. Murph MM, Jiang GW, Altman MK, Jia W, Nguyen DT, Fambrough JM, Hardman WJ, Nguyen HT, Tran SK, Alshamrani AA, Madan D, Zhang J, Prestwich GD..  (2015)  Vinyl sulfone analogs of lysophosphatidylcholine irreversibly inhibit autotaxin and prevent angiogenesis in melanoma.,  23  (17): [PMID:26190462] [10.1016/j.bmc.2015.06.054]

Source

Source(1):

• Scientific Literature