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ID: ALA4451048
Max Phase: Preclinical
Molecular Formula: C19H22N2O2
Molecular Weight: 310.40
Molecule Type: Unknown
Associated Items:
Representations Canonical SMILES: CC[C@]12CCCN3CC[C@]4(C(=O)c5ccccc5N4C(=O)C1)[C@@H]32
Standard InChI: InChI=1S/C19H22N2O2/c1-2-18-8-5-10-20-11-9-19(17(18)20)16(23)13-6-3-4-7-14(13)21(19)15(22)12-18/h3-4,6-7,17H,2,5,8-12H2,1H3/t17-,18-,19-/m0/s1
Standard InChI Key: PCNMKTARTWHJPD-FHWLQOOXSA-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: 310.40Molecular Weight (Monoisotopic): 310.1681AlogP: 2.62#Rotatable Bonds: 1Polar Surface Area: 40.62Molecular Species: BASEHBA: 3HBD: 0#RO5 Violations: 0HBA (Lipinski): 4HBD (Lipinski): 0#RO5 Violations (Lipinski): 0CX Acidic pKa: CX Basic pKa: 8.78CX LogP: 1.97CX LogD: 0.58Aromatic Rings: 1Heavy Atoms: 23QED Weighted: 0.80Np Likeness Score: 0.82
References 1. Norwood VM, Brice-Tutt AC, Eans SO, Stacy HM, Shi G, Ratnayake R, Rocca JR, Abboud KA, Li C, Luesch H, McLaughlin JP, Huigens RW.. (2020) Preventing Morphine-Seeking Behavior through the Re-Engineering of Vincamine's Biological Activity., 63 (10): [PMID:31913038 ] [10.1021/acs.jmedchem.9b01924 ]
