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ID: ALA1495819
Max Phase: Preclinical
Molecular Formula: C23H21N5O
Molecular Weight: 383.46
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: O=c1c2c(n3nnnc3n1Cc1ccccc1)-c1ccccc1CC21CCCC1
Standard InChI: InChI=1S/C23H21N5O/c29-21-19-20(18-11-5-4-10-17(18)14-23(19)12-6-7-13-23)28-22(24-25-26-28)27(21)15-16-8-2-1-3-9-16/h1-5,8-11H,6-7,12-15H2
Standard InChI Key: STEPKYNRQJONAV-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: 383.46Molecular Weight (Monoisotopic): 383.1746AlogP: 3.37#Rotatable Bonds: 2Polar Surface Area: 65.08Molecular Species: NEUTRALHBA: 6HBD: 0#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 0#RO5 Violations (Lipinski): 0CX Acidic pKa: CX Basic pKa: CX LogP: 3.92CX LogD: 3.92Aromatic Rings: 4Heavy Atoms: 29QED Weighted: 0.53Np Likeness Score: -0.97
References 1. PubChem BioAssay data set, 2. PubChem BioAssay data set,
