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ID: ALA1732408
Max Phase: Preclinical
Molecular Formula: C16H15N5O3
Molecular Weight: 325.33
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: C[C@@H](NC(=O)c1[nH]cnc1C(=O)Nc1ccon1)c1ccccc1
Standard InChI: InChI=1S/C16H15N5O3/c1-10(11-5-3-2-4-6-11)19-15(22)13-14(18-9-17-13)16(23)20-12-7-8-24-21-12/h2-10H,1H3,(H,17,18)(H,19,22)(H,20,21,23)/t10-/m1/s1
Standard InChI Key: IVAFWYSYNSSCQT-SNVBAGLBSA-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: 325.33Molecular Weight (Monoisotopic): 325.1175AlogP: 2.14#Rotatable Bonds: 5Polar Surface Area: 112.91Molecular Species: NEUTRALHBA: 5HBD: 3#RO5 Violations: 0HBA (Lipinski): 8HBD (Lipinski): 3#RO5 Violations (Lipinski): 0CX Acidic pKa: 8.77CX Basic pKa: 2.19CX LogP: 1.43CX LogD: 1.41Aromatic Rings: 3Heavy Atoms: 24QED Weighted: 0.66Np Likeness Score: -1.62
References 1. PubChem BioAssay data set,
