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ID: ALA3542236
Max Phase: Preclinical
Molecular Formula: C21H23F6N3O
Molecular Weight: 447.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)[C@@H](NCCN)c1ccccc1
Standard InChI: InChI=1S/C21H23F6N3O/c1-30(19(31)18(29-9-8-28)15-5-3-2-4-6-15)10-7-14-11-16(20(22,23)24)13-17(12-14)21(25,26)27/h2-6,11-13,18,29H,7-10,28H2,1H3/t18-/m0/s1
Standard InChI Key: DMZASYPWXKNYFF-SFHVURJKSA-N
Associated Targets(non-human)
Liver 4264 Activities
Pancreas 215 Activities
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Pituitary 24 Activities
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Rattus norvegicus 775804 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 447.42 | Molecular Weight (Monoisotopic): 447.1745 | AlogP: 4.01 | #Rotatable Bonds: 8 |
| Polar Surface Area: 58.36 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.09 | CX LogP: 3.83 | CX LogD: 2.15 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.60 | Np Likeness Score: -0.83 |
References
| 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] |
Source
Source(1):