(S)-2-Biphenyl-4-yl-thiazolidine-4-carboxylic acid octadecylamide hydrochloride

ID: ALA535599

Chembl Id: CHEMBL535599

PubChem CID: 45263232

Max Phase: Preclinical

Molecular Formula: C34H53ClN2OS

Molecular Weight: 536.87

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCCCCNC(=O)[C@H]1CSC(c2ccc(-c3ccccc3)cc2)N1.Cl

Standard InChI:  InChI=1S/C34H52N2OS.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-27-35-33(37)32-28-38-34(36-32)31-25-23-30(24-26-31)29-21-18-17-19-22-29;/h17-19,21-26,32,34,36H,2-16,20,27-28H2,1H3,(H,35,37);1H/t32-,34?;/m1./s1

Standard InChI Key:  FAOCKGNMRIGSEU-AKUOAWMCSA-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

Calculated Properties

Molecular Weight: 536.87

Molecular Weight (Monoisotopic): 536.3800

AlogP: 9.43

#Rotatable Bonds: 20

Polar Surface Area: 41.13

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 6.25

CX LogP: 10.39

CX LogD: 10.36

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.17

Np Likeness Score: -0.27

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