(S)-2-(2,6-Dichloro-phenyl)-thiazolidine-4-carboxylic acid octadecylamide

ID: ALA363781

Chembl Id: CHEMBL363781

PubChem CID: 44399775

Max Phase: Preclinical

Molecular Formula: C28H46Cl2N2OS

Molecular Weight: 529.66

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCCCCNC(=O)[C@H]1CSC(c2c(Cl)cccc2Cl)N1

Standard InChI:  InChI=1S/C28H46Cl2N2OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-31-27(33)25-22-34-28(32-25)26-23(29)19-18-20-24(26)30/h18-20,25,28,32H,2-17,21-22H2,1H3,(H,31,33)/t25-,28?/m1/s1

Standard InChI Key:  SYHILKKCKKUPSA-RXVAYIKUSA-N

Alternative Forms

1. Parent:

   

   ALA363781

   (4S)-2-(2,6-dichlorophenyl)-N-octadecyl-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: 529.66

Molecular Weight (Monoisotopic): 528.2708

AlogP: 9.07

#Rotatable Bonds: 19

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: 5.06

CX LogP: 9.95

CX LogD: 9.95

Aromatic Rings: 1

Heavy Atoms: 34

QED Weighted: 0.18

Np Likeness Score: -0.40

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