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SID7977800 ID: ALA1524501
Chembl Id: CHEMBL1524501
Max Phase: Preclinical
Molecular Formula: C19H22N4O5
Molecular Weight: 386.41
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CCCCn1c(Oc2ccc(C(=O)OC)cc2)nc2c1c(=O)n(C)c(=O)n2C
Standard InChI: InChI=1S/C19H22N4O5/c1-5-6-11-23-14-15(21(2)19(26)22(3)16(14)24)20-18(23)28-13-9-7-12(8-10-13)17(25)27-4/h7-10H,5-6,11H2,1-4H3
Standard InChI Key: NHZZALCSHWXWAT-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: 386.41Molecular Weight (Monoisotopic): 386.1590AlogP: 1.81#Rotatable Bonds: 6Polar Surface Area: 97.35Molecular Species: NEUTRALHBA: 9HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 9HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: 2.97CX LogD: 2.97Aromatic Rings: 3Heavy Atoms: 28QED Weighted: 0.60Np Likeness Score: -1.06
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 ]