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(S)-3-(2-hydroxyphenyl)-N-phenyl-5-(thiophen-2-yl)-4,5-dihydropyrazole-1-carbothioamide ID: ALA257780
Chembl Id: CHEMBL257780
PubChem CID: 136036628
Max Phase: Preclinical
Molecular Formula: C20H17N3OS2
Molecular Weight: 379.51
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Oc1ccccc1C1=NN(C(=S)Nc2ccccc2)[C@H](c2cccs2)C1
Standard InChI: InChI=1S/C20H17N3OS2/c24-18-10-5-4-9-15(18)16-13-17(19-11-6-12-26-19)23(22-16)20(25)21-14-7-2-1-3-8-14/h1-12,17,24H,13H2,(H,21,25)/t17-/m0/s1
Standard InChI Key: JRFIHXAPEJPSHG-KRWDZBQOSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 379.51Molecular Weight (Monoisotopic): 379.0813AlogP: 5.00#Rotatable Bonds: 3Polar Surface Area: 47.86Molecular Species: NEUTRALHBA: 4HBD: 2#RO5 Violations: 1HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski): 1CX Acidic pKa: 8.68CX Basic pKa: 1.06CX LogP: 5.31CX LogD: 5.29Aromatic Rings: 3Heavy Atoms: 26QED Weighted: 0.63Np Likeness Score: -1.48
References 1. Stirrett KL, Ferreras JA, Jayaprakash V, Sinha BN, Ren T, Quadri LE.. (2008) Small molecules with structural similarities to siderophores as novel antimicrobials against Mycobacterium tuberculosis and Yersinia pestis., 18 (8): [PMID:18394884 ] [10.1016/j.bmcl.2008.03.025 ]