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ID: ALA1896719
Max Phase: Preclinical
Molecular Formula: C21H18N6OS2
Molecular Weight: 434.55
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: Cc1ccc(Nc2nnc(SCC(O)=C(C#N)c3nc4ccccc4[nH]3)s2)c(C)c1
Standard InChI: InChI=1S/C21H18N6OS2/c1-12-7-8-15(13(2)9-12)25-20-26-27-21(30-20)29-11-18(28)14(10-22)19-23-16-5-3-4-6-17(16)24-19/h3-9,28H,11H2,1-2H3,(H,23,24)(H,25,26)
Standard InChI Key: LYTQAQGSAFPSPH-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: 434.55Molecular Weight (Monoisotopic): 434.0984AlogP: 5.36#Rotatable Bonds: 6Polar Surface Area: 110.51Molecular Species: ACIDHBA: 8HBD: 3#RO5 Violations: 1HBA (Lipinski): 7HBD (Lipinski): 3#RO5 Violations (Lipinski): 1CX Acidic pKa: 5.67CX Basic pKa: 3.36CX LogP: 5.00CX LogD: 3.24Aromatic Rings: 4Heavy Atoms: 30QED Weighted: 0.21Np Likeness Score: -2.10
References 1. PubChem BioAssay data set,
