3-[(1R,5R)-3-azabicyclo[3.3.1]nonan-3-yl]-N-pyridin-3-ylpropanamide
ID: ALA4802113
Chembl Id: CHEMBL4802113
PubChem CID: 91829042
Max Phase: Preclinical
Molecular Formula: C16H23N3O
Molecular Weight: 273.38
Molecule Type: Unknown
Associated Items:
Names and Identifiers
Canonical SMILES: O=C(CCN1C[C@@H]2CCC[C@H](C2)C1)Nc1cccnc1
Standard InChI: InChI=1S/C16H23N3O/c20-16(18-15-5-2-7-17-10-15)6-8-19-11-13-3-1-4-14(9-13)12-19/h2,5,7,10,13-14H,1,3-4,6,8-9,11-12H2,(H,18,20)/t13-,14-/m1/s1
Standard InChI Key: WBXZCJKIEASFNF-ZIAGYGMSSA-N
Alternative Forms
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
| Molecular Weight: 273.38 | Molecular Weight (Monoisotopic): 273.1841 | AlogP: 2.53 | #Rotatable Bonds: 4 |
| Polar Surface Area: 45.23 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.42 | CX Basic pKa: 9.24 | CX LogP: 1.68 | CX LogD: -0.15 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.92 | Np Likeness Score: -1.54 |
References
| 1. University of Dundee. (2021) University of Dundee, Small-Polar-MMV Screening Library, [10.6019/CHEMBL3988442] |
Source
Source(1):