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SID17408896 ID: ALA1486095
Chembl Id: CHEMBL1486095
PubChem CID: 1442430
Max Phase: Preclinical
Molecular Formula: C21H24N4OS2
Molecular Weight: 412.58
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CC(C)(C)c1nc(SCC(=O)Nc2nc3c(s2)CCCC3)c2ccccc2n1
Standard InChI: InChI=1S/C21H24N4OS2/c1-21(2,3)19-22-14-9-5-4-8-13(14)18(25-19)27-12-17(26)24-20-23-15-10-6-7-11-16(15)28-20/h4-5,8-9H,6-7,10-12H2,1-3H3,(H,23,24,26)
Standard InChI Key: OLWIOBBJLBPIJD-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: 412.58Molecular Weight (Monoisotopic): 412.1392AlogP: 4.99#Rotatable Bonds: 4Polar Surface Area: 67.77Molecular Species: NEUTRALHBA: 6HBD: 1#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 7.94CX Basic pKa: 2.57CX LogP: 6.42CX LogD: 6.31Aromatic Rings: 3Heavy Atoms: 28QED Weighted: 0.48Np Likeness Score: -2.31
References 1. PubChem BioAssay data set,
