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SID865369 ID: ALA1311611
Chembl Id: CHEMBL1311611
Cas Number: 851941-75-8
PubChem CID: 666623
Max Phase: Preclinical
Molecular Formula: C21H29N5O2
Molecular Weight: 383.50
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CC(C)CCn1c(CN(C)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
Standard InChI: InChI=1S/C21H29N5O2/c1-15(2)11-12-26-17(14-23(3)13-16-9-7-6-8-10-16)22-19-18(26)20(27)25(5)21(28)24(19)4/h6-10,15H,11-14H2,1-5H3
Standard InChI Key: IBEJBQLZSYSDCB-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: 383.50Molecular Weight (Monoisotopic): 383.2321AlogP: 2.11#Rotatable Bonds: 7Polar Surface Area: 65.06Molecular Species: NEUTRALHBA: 7HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 6.00CX LogP: 2.80CX LogD: 2.79Aromatic Rings: 3Heavy Atoms: 28QED Weighted: 0.63Np Likeness Score: -1.52
References 1. PubChem BioAssay data set, 2. Morgan CA, Hurley TD.. (2015) Characterization of two distinct structural classes of selective aldehyde dehydrogenase 1A1 inhibitors., 58 (4): [PMID:25634381 ] [10.1021/jm501900s ]
