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ID: ALA3210849
Max Phase: Preclinical
Molecular Formula: C23H18N4O
Molecular Weight: 366.42
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: Cc1cccc(/C=N/NC(=O)c2cc(-c3cccnc3)nc3ccccc23)c1
Standard InChI: InChI=1S/C23H18N4O/c1-16-6-4-7-17(12-16)14-25-27-23(28)20-13-22(18-8-5-11-24-15-18)26-21-10-3-2-9-19(20)21/h2-15H,1H3,(H,27,28)/b25-14+
Standard InChI Key: XOXOGWHRRDLQMJ-AFUMVMLFSA-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: 366.42Molecular Weight (Monoisotopic): 366.1481AlogP: 4.37#Rotatable Bonds: 4Polar Surface Area: 67.24Molecular Species: NEUTRALHBA: 4HBD: 1#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): 0CX Acidic pKa: 11.00CX Basic pKa: 4.29CX LogP: 4.45CX LogD: 4.45Aromatic Rings: 4Heavy Atoms: 28QED Weighted: 0.43Np Likeness Score: -1.87
References 1. PubChem BioAssay data set,
