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(R)-3-Isopropyl-N-((1-(4-methyl-3-(trifluoromethyl)phenethyl)pyrrolidin-3-yl)methyl)isoxazole-5-carboxamide ID: ALA4461512
Chembl Id: CHEMBL4461512
PubChem CID: 153635960
Max Phase: Preclinical
Molecular Formula: C22H28F3N3O2
Molecular Weight: 423.48
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: Cc1ccc(CCN2CC[C@H](CNC(=O)c3cc(C(C)C)no3)C2)cc1C(F)(F)F
Standard InChI: InChI=1S/C22H28F3N3O2/c1-14(2)19-11-20(30-27-19)21(29)26-12-17-7-9-28(13-17)8-6-16-5-4-15(3)18(10-16)22(23,24)25/h4-5,10-11,14,17H,6-9,12-13H2,1-3H3,(H,26,29)/t17-/m1/s1
Standard InChI Key: MSAAXPJRLXKNHP-QGZVFWFLSA-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
Calculated Properties Molecular Weight: 423.48Molecular Weight (Monoisotopic): 423.2134AlogP: 4.42#Rotatable Bonds: 7Polar Surface Area: 58.37Molecular Species: BASEHBA: 4HBD: 1#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 11.45CX Basic pKa: 8.99CX LogP: 4.20CX LogD: 2.60Aromatic Rings: 2Heavy Atoms: 30QED Weighted: 0.72Np Likeness Score: -1.69
References 1. Son WS, Jeong KS, Lim SM, Pae AN.. (2019) Structural hybridization of pyrrolidine-based T-type calcium channel inhibitors and exploration of their analgesic effects in a neuropathic pain model., 29 (10): [PMID:30928197 ] [10.1016/j.bmcl.2019.03.026 ]
