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SID29216953 ID: ALA1555364
Chembl Id: CHEMBL1555364
PubChem CID: 17757086
Max Phase: Preclinical
Molecular Formula: C22H21N5O2
Molecular Weight: 387.44
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CC(=O)Nc1ccc(CNc2ncnc3ccc(-c4c(C)noc4C)cc23)cc1
Standard InChI: InChI=1S/C22H21N5O2/c1-13-21(14(2)29-27-13)17-6-9-20-19(10-17)22(25-12-24-20)23-11-16-4-7-18(8-5-16)26-15(3)28/h4-10,12H,11H2,1-3H3,(H,26,28)(H,23,24,25)
Standard InChI Key: QOYPYUGVGNSKAK-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
Calculated Properties Molecular Weight: 387.44Molecular Weight (Monoisotopic): 387.1695AlogP: 4.47#Rotatable Bonds: 5Polar Surface Area: 92.94Molecular Species: NEUTRALHBA: 6HBD: 2#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 4.70CX LogP: 2.80CX LogD: 2.80Aromatic Rings: 4Heavy Atoms: 29QED Weighted: 0.52Np Likeness Score: -1.40
References 1. PubChem BioAssay data set, 2. PubChem BioAssay data set,
