(S)-3-Methanesulfonyl-2-phenyl-thiazolidine-4-carboxylic acid octadecylamide

ID: ALA193298

Chembl Id: CHEMBL193298

PubChem CID: 44399828

Max Phase: Preclinical

Molecular Formula: C29H50N2O3S2

Molecular Weight: 538.86

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCCCCNC(=O)[C@H]1CSC(c2ccccc2)N1S(C)(=O)=O

Standard InChI:  InChI=1S/C29H50N2O3S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-30-28(32)27-25-35-29(31(27)36(2,33)34)26-22-19-18-20-23-26/h18-20,22-23,27,29H,3-17,21,24-25H2,1-2H3,(H,30,32)/t27-,29?/m1/s1

Standard InChI Key:  HQMFYKQQRJENLD-SCBLGKRXSA-N

Alternative Forms

1. Parent:

   

   ALA193298

   (4S)-3-methylsulfonyl-N-octadecyl-2-phenyl-1,3-thiazolidine-4-carboxamide

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: 538.86

Molecular Weight (Monoisotopic): 538.3263

AlogP: 7.44

#Rotatable Bonds: 20

Polar Surface Area: 66.48

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 7.85

CX LogD: 7.85

Aromatic Rings: 1

Heavy Atoms: 36

QED Weighted: 0.18

Np Likeness Score: -0.48

References

1. Gududuru V, Hurh E, Dalton JT, Miller DD..  (2005)  Discovery of 2-arylthiazolidine-4-carboxylic acid amides as a new class of cytotoxic agents for prostate cancer.,  48  (7): [PMID:15801848] [10.1021/jm049208b]

Source

Source(1):

• Scientific Literature