ID: ALA49576
Chembl Id: CHEMBL49576
PubChem CID: 44292563
Max Phase: Preclinical
Molecular Formula: C23H26FNO3
Molecular Weight: 383.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(OC1CN2CCC1CC2)[C@@](O)(c1ccccc1)c1ccc(CCF)cc1
Standard InChI: InChI=1S/C23H26FNO3/c24-13-10-17-6-8-20(9-7-17)23(27,19-4-2-1-3-5-19)22(26)28-21-16-25-14-11-18(21)12-15-25/h1-9,18,21,27H,10-16H2/t21?,23-/m1/s1
Standard InChI Key: AXYNUUVRRMNNRY-JFGZAKSSSA-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: 383.46 | Molecular Weight (Monoisotopic): 383.1897 | AlogP: 3.07 | #Rotatable Bonds: 6 |
| Polar Surface Area: 49.77 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.06 | CX Basic pKa: 8.76 | CX LogP: 3.49 | CX LogD: 2.11 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.78 | Np Likeness Score: 0.04 |
| 1. Kiesewetter DO, Silverton JV, Eckelman WC.. (1995) Syntheses and biological properties of chiral fluoroalkyl quinuclidinyl benzilates., 38 (10): [PMID:7752195] [10.1021/jm00010a016] |
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