ID: ALA3542412
Chembl Id: CHEMBL3542412
PubChem CID: 9936114
Max Phase: Preclinical
Molecular Formula: C23H25F6N3O
Molecular Weight: 473.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)[C@H](c1ccccc1)N1CCNCC1
Standard InChI: InChI=1S/C23H25F6N3O/c1-31(10-7-16-13-18(22(24,25)26)15-19(14-16)23(27,28)29)21(33)20(17-5-3-2-4-6-17)32-11-8-30-9-12-32/h2-6,13-15,20,30H,7-12H2,1H3/t20-/m0/s1
Standard InChI Key: CCIZGCFBHMZVTA-FQEVSTJZSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 473.46 | Molecular Weight (Monoisotopic): 473.1902 | AlogP: 4.37 | #Rotatable Bonds: 6 |
| Polar Surface Area: 35.58 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.91 | CX LogP: 4.48 | CX LogD: 2.96 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.63 | Np Likeness Score: -1.00 |
| 1. Schadt S, Kallbach S, Almeida R, Sandel J.. (2012) Investigation of figopitant and its metabolites in rat tissue by combining whole-body autoradiography with liquid extraction surface analysis mass spectrometry., 40 (3): [PMID:22184457] [10.1124/dmd.111.043562] |
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