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SID49672025 ID: ALA1424907
Chembl Id: CHEMBL1424907
PubChem CID: 3132894
Max Phase: Preclinical
Molecular Formula: C15H12N4O4S
Molecular Weight: 344.35
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: O=C(NNC(=S)NC(=O)c1ccccc1)c1cccc([N+](=O)[O-])c1
Standard InChI: InChI=1S/C15H12N4O4S/c20-13(10-5-2-1-3-6-10)16-15(24)18-17-14(21)11-7-4-8-12(9-11)19(22)23/h1-9H,(H,17,21)(H2,16,18,20,24)
Standard InChI Key: UCGRCMUZDPSAQZ-UHFFFAOYSA-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: 344.35Molecular Weight (Monoisotopic): 344.0579AlogP: 1.54#Rotatable Bonds: 3Polar Surface Area: 113.37Molecular Species: NEUTRALHBA: 5HBD: 3#RO5 Violations: ┄HBA (Lipinski): 8HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: 8.67CX Basic pKa: ┄CX LogP: 2.57CX LogD: 2.55Aromatic Rings: 2Heavy Atoms: 24QED Weighted: 0.44Np Likeness Score: -2.14
References 1. PubChem BioAssay data set, 2. Xiao S, Wei L, Hong Z, Rao L, Ren Y, Wan J, Feng L.. (2019) Design, synthesis and algicides activities of thiourea derivatives as the novel scaffold aldolase inhibitors., 27 (5): [PMID:30711311 ] [10.1016/j.bmc.2019.01.023 ]
