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

ID: ALA190247

Chembl Id: CHEMBL190247

PubChem CID: 44399843

Max Phase: Preclinical

Molecular Formula: C28H47BrN2OS

Molecular Weight: 539.67

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

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

Standard InChI:  InChI=1S/C28H47BrN2OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-30-27(32)26-23-33-28(31-26)24-18-20-25(29)21-19-24/h18-21,26,28,31H,2-17,22-23H2,1H3,(H,30,32)/t26-,28?/m1/s1

Standard InChI Key:  PKVLGGQPFGGQOM-HSLSYKTRSA-N

Associated Targets(Human)

DU-145 (51482 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PC-3 (62116 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
LNCaP (8286 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PPC-1 (301 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TSU (39 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

RH7777 (109 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 539.67Molecular Weight (Monoisotopic): 538.2592AlogP: 8.53#Rotatable Bonds: 19
Polar Surface Area: 41.13Molecular Species: NEUTRALHBA: 3HBD: 2
#RO5 Violations: 2HBA (Lipinski): 3HBD (Lipinski): 2#RO5 Violations (Lipinski): 2
CX Acidic pKa: CX Basic pKa: 6.20CX LogP: 9.51CX LogD: 9.49
Aromatic Rings: 1Heavy Atoms: 33QED Weighted: 0.17Np Likeness Score: -0.34

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