(S)-2-(4-Nitro-phenyl)-thiazolidine-4-carboxylic acid octadecylamide

ID: ALA192193

Chembl Id: CHEMBL192193

PubChem CID: 44399783

Max Phase: Preclinical

Molecular Formula: C28H47N3O3S

Molecular Weight: 505.77

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCCCCNC(=O)[C@H]1CSC(c2ccc([N+](=O)[O-])cc2)N1

Standard InChI:  InChI=1S/C28H47N3O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-29-27(32)26-23-35-28(30-26)24-18-20-25(21-19-24)31(33)34/h18-21,26,28,30H,2-17,22-23H2,1H3,(H,29,32)/t26-,28?/m1/s1

Standard InChI Key:  KDSTUYFZFNXEGN-HSLSYKTRSA-N

Alternative Forms

1. Parent:

   

   ALA192193

   (4S)-2-(4-nitrophenyl)-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: 505.77

Molecular Weight (Monoisotopic): 505.3338

AlogP: 7.68

#Rotatable Bonds: 20

Polar Surface Area: 84.27

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 5.86

CX LogP: 8.68

CX LogD: 8.67

Aromatic Rings: 1

Heavy Atoms: 35

QED Weighted: 0.11

Np Likeness Score: -0.53

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