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ID: ALA2137984
Max Phase: Preclinical
Molecular Formula: C22H25N7OS2
Molecular Weight: 467.62
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: CCNc1nc(-c2sc(NC(=O)C(C)(C)C)nc2C)c(-n2cc(-c3ccccc3)nn2)s1
Standard InChI: InChI=1S/C22H25N7OS2/c1-6-23-20-25-16(17-13(2)24-21(31-17)26-19(30)22(3,4)5)18(32-20)29-12-15(27-28-29)14-10-8-7-9-11-14/h7-12H,6H2,1-5H3,(H,23,25)(H,24,26,30)
Standard InChI Key: ZBEGUWVJHMOTRQ-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: 467.62Molecular Weight (Monoisotopic): 467.1562AlogP: 5.24#Rotatable Bonds: 6Polar Surface Area: 97.62Molecular Species: NEUTRALHBA: 9HBD: 2#RO5 Violations: 1HBA (Lipinski): 8HBD (Lipinski): 2#RO5 Violations (Lipinski): 1CX Acidic pKa: 7.86CX Basic pKa: 2.21CX LogP: 5.59CX LogD: 5.47Aromatic Rings: 4Heavy Atoms: 32QED Weighted: 0.40Np Likeness Score: -1.70
References 1. PubChem BioAssay data set,
