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SID865037 ID: ALA1382328
Chembl Id: CHEMBL1382328
Max Phase: Preclinical
Molecular Formula: C23H30N6O3
Molecular Weight: 438.53
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Cn1c(=O)c2c(nc(CN3CCC(C(N)=O)CC3)n2CCCc2ccccc2)n(C)c1=O
Standard InChI: InChI=1S/C23H30N6O3/c1-26-21-19(22(31)27(2)23(26)32)29(12-6-9-16-7-4-3-5-8-16)18(25-21)15-28-13-10-17(11-14-28)20(24)30/h3-5,7-8,17H,6,9-15H2,1-2H3,(H2,24,30)
Standard InChI Key: XYMXFWACOPWRFP-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: 438.53Molecular Weight (Monoisotopic): 438.2379AlogP: 0.76#Rotatable Bonds: 7Polar Surface Area: 108.15Molecular Species: NEUTRALHBA: 8HBD: 1#RO5 Violations: ┄HBA (Lipinski): 9HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 6.37CX LogP: 1.19CX LogD: 1.15Aromatic Rings: 3Heavy Atoms: 32QED Weighted: 0.59Np Likeness Score: -1.58
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 ]
