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ID: ALA5082977
Max Phase: Preclinical
Molecular Formula: C13H18N2O3
Molecular Weight: 250.30
Molecule Type: Unknown
Associated Items:
Representations Canonical SMILES: CCCN(CCC)c1ccc(C=O)cc1[N+](=O)[O-]
Standard InChI: InChI=1S/C13H18N2O3/c1-3-7-14(8-4-2)12-6-5-11(10-16)9-13(12)15(17)18/h5-6,9-10H,3-4,7-8H2,1-2H3
Standard InChI Key: KXSYGLGCBFMYGY-UHFFFAOYSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: 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: 250.30Molecular Weight (Monoisotopic): 250.1317AlogP: 3.03#Rotatable Bonds: 7Polar Surface Area: 63.45Molecular Species: NEUTRALHBA: 4HBD: 0#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 0#RO5 Violations (Lipinski): 0CX Acidic pKa: CX Basic pKa: CX LogP: 3.49CX LogD: 3.49Aromatic Rings: 1Heavy Atoms: 18QED Weighted: 0.42Np Likeness Score: -1.17
References 1. Ibrahim AIM, Batlle E, Sneha S, Jiménez R, Pequerul R, Parés X, Rüngeler T, Jha V, Tuccinardi T, Sadiq M, Frame F, Maitland NJ, Farrés J, Pors K.. (2022) Expansion of the 4-(Diethylamino)benzaldehyde Scaffold to Explore the Impact on Aldehyde Dehydrogenase Activity and Antiproliferative Activity in Prostate Cancer., 65 (5.0): [PMID:35212533 ] [10.1021/acs.jmedchem.1c01367 ]
