The store will not work correctly when cookies are disabled.
JavaScript seems to be disabled in your browser. For the best experience on our site, be sure to turn on Javascript in your browser.
(S)-3-(2-hydroxyphenyl)-N,5-diphenyl-4,5-dihydropyrazole-1-carbothioamide ID: ALA256545
Chembl Id: CHEMBL256545
PubChem CID: 136036633
Max Phase: Preclinical
Molecular Formula: C22H19N3OS
Molecular Weight: 373.48
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Oc1ccccc1C1=NN(C(=S)Nc2ccccc2)[C@H](c2ccccc2)C1
Standard InChI: InChI=1S/C22H19N3OS/c26-21-14-8-7-13-18(21)19-15-20(16-9-3-1-4-10-16)25(24-19)22(27)23-17-11-5-2-6-12-17/h1-14,20,26H,15H2,(H,23,27)/t20-/m0/s1
Standard InChI Key: CPUSZGGMULHGKM-FQEVSTJZSA-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: 373.48Molecular Weight (Monoisotopic): 373.1249AlogP: 4.94#Rotatable Bonds: 3Polar Surface Area: 47.86Molecular Species: NEUTRALHBA: 3HBD: 2#RO5 Violations: ┄HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 8.68CX Basic pKa: 1.26CX LogP: 5.39CX LogD: 5.37Aromatic Rings: 3Heavy Atoms: 27QED Weighted: 0.64Np Likeness Score: -0.97
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 ]