ID: ALA169275

Max Phase: Preclinical

Molecular Formula: C20H42O6S2

Molecular Weight: 442.68

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCCCCCC(CCOS(C)(=O)=O)COS(C)(=O)=O

Standard InChI:  InChI=1S/C20H42O6S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20(19-26-28(3,23)24)17-18-25-27(2,21)22/h20H,4-19H2,1-3H3

Standard InChI Key:  NOPDQVVVHKHWLB-UHFFFAOYSA-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: 442.68

Molecular Weight (Monoisotopic): 442.2423

AlogP: 5.04

#Rotatable Bonds: 20

Polar Surface Area: 86.74

Molecular Species:

HBA: 6

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.39

CX LogD: 5.39

Aromatic Rings: 0

Heavy Atoms: 28

QED Weighted: 0.19

Np Likeness Score: 0.51

References

1. Kokotos G, Constantinou-Kokotou V, Padrón JM, Peters GJ..  (2001)  Synthesis and in vitro cytotoxicity of novel long chain busulphan analogues.,  11  (6): [PMID:11277538] [10.1016/s0960-894x(01)00084-1]

Source

Source(1):

• Scientific Literature