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ID: ALA4463242
Max Phase: Preclinical
Molecular Formula: C27H30N4O2
Molecular Weight: 442.56
Molecule Type: Unknown
Associated Items:
Representations Canonical SMILES: CC(C)Cc1cc(CNC(=O)C2C3CN(C(=O)c4ccccc4)CC32)nn1-c1ccccc1
Standard InChI: InChI=1S/C27H30N4O2/c1-18(2)13-22-14-20(29-31(22)21-11-7-4-8-12-21)15-28-26(32)25-23-16-30(17-24(23)25)27(33)19-9-5-3-6-10-19/h3-12,14,18,23-25H,13,15-17H2,1-2H3,(H,28,32)
Standard InChI Key: AJDSKTXYDMITDW-UHFFFAOYSA-N
Associated Targets(Human) Associated Targets(non-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: 442.56Molecular Weight (Monoisotopic): 442.2369AlogP: 3.71#Rotatable Bonds: 7Polar Surface Area: 67.23Molecular Species: NEUTRALHBA: 4HBD: 1#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): 0CX Acidic pKa: 13.76CX Basic pKa: 1.49CX LogP: 3.48CX LogD: 3.48Aromatic Rings: 3Heavy Atoms: 33QED Weighted: 0.61Np Likeness Score: -0.94
References 1. Kim JH, Nam G.. (2016) Synthesis and evaluation of 6-pyrazoylamido-3N-substituted azabicyclo[3,1,0]hexane derivatives as T-type calcium channel inhibitors for treatment of neuropathic pain., 24 (21): [PMID:27591007 ] [10.1016/j.bmc.2016.06.006 ]
