ID: ALA331799
Chembl Id: CHEMBL331799
PubChem CID: 22468266
Max Phase: Preclinical
Molecular Formula: C19H23N
Molecular Weight: 265.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CNCC1C2CCC(C2)C1c1ccc2ccccc2c1
Standard InChI: InChI=1S/C19H23N/c1-20-12-18-15-7-9-17(11-15)19(18)16-8-6-13-4-2-3-5-14(13)10-16/h2-6,8,10,15,17-20H,7,9,11-12H2,1H3
Standard InChI Key: PORDAYLSLHLTRQ-UHFFFAOYSA-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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| Molecular Weight: 265.40 | Molecular Weight (Monoisotopic): 265.1830 | AlogP: 4.19 | #Rotatable Bonds: 3 |
| Polar Surface Area: 12.03 | Molecular Species: BASE | HBA: 1 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 1 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 10.41 | CX LogP: 4.00 | CX LogD: 1.18 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.88 | Np Likeness Score: 0.71 |
| 1. Axford L, Boot JR, Hotten TM, Keenan M, Martin FM, Milutinovic S, Moore NA, O'Neill MF, Pullar IA, Tupper DE, Van Belle KR, Vivien V.. (2003) Bicyclo[2.2.1]heptanes as novel triple re-uptake inhibitors for the treatment of depression., 13 (19): [PMID:12951108] [10.1016/s0960-894x(03)00660-7] |
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