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(S)-5-(2-chlorophenyl)-3-(2-hydroxyphenyl)-N-phenyl-4,5-dihydropyrazole-1-carbothioamide ID: ALA403164
Chembl Id: CHEMBL403164
PubChem CID: 136036632
Max Phase: Preclinical
Molecular Formula: C22H18ClN3OS
Molecular Weight: 407.93
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Oc1ccccc1C1=NN(C(=S)Nc2ccccc2)[C@H](c2ccccc2Cl)C1
Standard InChI: InChI=1S/C22H18ClN3OS/c23-18-12-6-4-10-16(18)20-14-19(17-11-5-7-13-21(17)27)25-26(20)22(28)24-15-8-2-1-3-9-15/h1-13,20,27H,14H2,(H,24,28)/t20-/m0/s1
Standard InChI Key: IKGWWMBDFSWXDR-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: 407.93Molecular Weight (Monoisotopic): 407.0859AlogP: 5.59#Rotatable Bonds: 3Polar Surface Area: 47.86Molecular Species: NEUTRALHBA: 3HBD: 2#RO5 Violations: 1HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski): 1CX Acidic pKa: 8.68CX Basic pKa: 0.82CX LogP: 6.00CX LogD: 5.98Aromatic Rings: 3Heavy Atoms: 28QED Weighted: 0.56Np Likeness Score: -1.12
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 ]