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ID: ALA1462119
Max Phase: Preclinical
Molecular Formula: C16H17N5O3S2
Molecular Weight: 391.48
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: CCOC(=O)c1cnc(SCC(=O)Nc2sc(C)c(C)c2C#N)nc1N
Standard InChI: InChI=1S/C16H17N5O3S2/c1-4-24-15(23)11-6-19-16(21-13(11)18)25-7-12(22)20-14-10(5-17)8(2)9(3)26-14/h6H,4,7H2,1-3H3,(H,20,22)(H2,18,19,21)
Standard InChI Key: MATFOBNRVJUULI-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
Properties Molecular Weight: 391.48Molecular Weight (Monoisotopic): 391.0773AlogP: 2.52#Rotatable Bonds: 6Polar Surface Area: 130.99Molecular Species: NEUTRALHBA: 9HBD: 2#RO5 Violations: 0HBA (Lipinski): 8HBD (Lipinski): 3#RO5 Violations (Lipinski): 0CX Acidic pKa: 10.32CX Basic pKa: 5.04CX LogP: 3.70CX LogD: 3.69Aromatic Rings: 2Heavy Atoms: 26QED Weighted: 0.44Np Likeness Score: -2.50
References 1. PubChem BioAssay data set,
