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(S)-3,5-bis(2-hydroxyphenyl)-N-phenyl-4,5-dihydropyrazole-1-carbothioamide ID: ALA256351
Chembl Id: CHEMBL256351
PubChem CID: 136036625
Max Phase: Preclinical
Molecular Formula: C22H19N3O2S
Molecular Weight: 389.48
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Oc1ccccc1C1=NN(C(=S)Nc2ccccc2)[C@H](c2ccccc2O)C1
Standard InChI: InChI=1S/C22H19N3O2S/c26-20-12-6-4-10-16(20)18-14-19(17-11-5-7-13-21(17)27)25(24-18)22(28)23-15-8-2-1-3-9-15/h1-13,19,26-27H,14H2,(H,23,28)/t19-/m0/s1
Standard InChI Key: PEORMINJHZISKH-IBGZPJMESA-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: 389.48Molecular Weight (Monoisotopic): 389.1198AlogP: 4.65#Rotatable Bonds: 3Polar Surface Area: 68.09Molecular Species: NEUTRALHBA: 4HBD: 3#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: 8.56CX Basic pKa: 1.07CX LogP: 5.09CX LogD: 5.06Aromatic Rings: 3Heavy Atoms: 28QED Weighted: 0.57Np Likeness Score: -0.82
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 ]