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ID: ALA1412565
Max Phase: Preclinical
Molecular Formula: C13H12N4OS
Molecular Weight: 272.33
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: O=C(NNC(=S)Nc1ccccc1)c1ccncc1
Standard InChI: InChI=1S/C13H12N4OS/c18-12(10-6-8-14-9-7-10)16-17-13(19)15-11-4-2-1-3-5-11/h1-9H,(H,16,18)(H2,15,17,19)
Standard InChI Key: GDEQICJHJBGISZ-UHFFFAOYSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: YesOral: 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
Properties Molecular Weight: 272.33Molecular Weight (Monoisotopic): 272.0732AlogP: 1.71#Rotatable Bonds: 2Polar Surface Area: 66.05Molecular Species: NEUTRALHBA: 3HBD: 3#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 3#RO5 Violations (Lipinski): 0CX Acidic pKa: 9.19CX Basic pKa: 3.19CX LogP: 1.81CX LogD: 1.81Aromatic Rings: 2Heavy Atoms: 19QED Weighted: 0.57Np Likeness Score: -2.23
References 1. PubChem BioAssay data set, 2. Bhat MA, Khan AA, Khan S, Al-Omar MA, Parvez MK, Al-Dosari MS, Al-Dhfyan A.. (2014) Synthesis and anti-Candidal activity of N-(4-aryl/cyclohexyl)-2-(pyridine-4-yl carbonyl) hydrazinecarbothioamide., 24 (5): [PMID:24513049 ] [10.1016/j.bmcl.2014.01.060 ] 3. Işık S, Vullo D, Durdagi S, Ekinci D, Şentürk M, Çetin A, Şentürk E, Supuran CT.. (2015) Interaction of carbonic anhydrase isozymes I, II, and IX with some pyridine and phenol hydrazinecarbothioamide derivatives., 25 (23): [PMID:26520662 ] [10.1016/j.bmcl.2015.10.021 ]
