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SID49816603 ID: ALA1550311
Chembl Id: CHEMBL1550311
PubChem CID: 2205610
Max Phase: Preclinical
Molecular Formula: C17H18N4O3S2
Molecular Weight: 390.49
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CC(C)c1ccc(S(=O)(=O)Nc2ccc(O)c(Sc3nc[nH]n3)c2)cc1
Standard InChI: InChI=1S/C17H18N4O3S2/c1-11(2)12-3-6-14(7-4-12)26(23,24)21-13-5-8-15(22)16(9-13)25-17-18-10-19-20-17/h3-11,21-22H,1-2H3,(H,18,19,20)
Standard InChI Key: DKHJPMFAKKYMKF-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: 390.49Molecular Weight (Monoisotopic): 390.0820AlogP: 3.59#Rotatable Bonds: 6Polar Surface Area: 107.97Molecular Species: NEUTRALHBA: 6HBD: 3#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: 6.58CX Basic pKa: 0.61CX LogP: 3.89CX LogD: 2.87Aromatic Rings: 3Heavy Atoms: 26QED Weighted: 0.56Np Likeness Score: -1.43
References 1. PubChem BioAssay data set, 2. Dahlin JL, Nissink JW, Strasser JM, Francis S, Higgins L, Zhou H, Zhang Z, Walters MA.. (2015) PAINS in the assay: chemical mechanisms of assay interference and promiscuous enzymatic inhibition observed during a sulfhydryl-scavenging HTS., 58 (5): [PMID:25634295 ] [10.1021/jm5019093 ]
