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SID47204174 ID: ALA3213283
Chembl Id: CHEMBL3213283
PubChem CID: 135544851
Max Phase: Preclinical
Molecular Formula: C23H17N3O3
Molecular Weight: 383.41
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: O=C(N/N=C/c1ccc(O)c(O)c1)c1cc(-c2ccccc2)nc2ccccc12
Standard InChI: InChI=1S/C23H17N3O3/c27-21-11-10-15(12-22(21)28)14-24-26-23(29)18-13-20(16-6-2-1-3-7-16)25-19-9-5-4-8-17(18)19/h1-14,27-28H,(H,26,29)/b24-14+
Standard InChI Key: VRSXUCYVVZRAMO-ZVHZXABRSA-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: 383.41Molecular Weight (Monoisotopic): 383.1270AlogP: 4.08#Rotatable Bonds: 4Polar Surface Area: 94.81Molecular Species: NEUTRALHBA: 5HBD: 3#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: 8.96CX Basic pKa: 2.11CX LogP: 4.55CX LogD: 4.54Aromatic Rings: 4Heavy Atoms: 29QED Weighted: 0.28Np Likeness Score: -1.09
References 1. PubChem BioAssay data set,
