ID: ALA1813485
Chembl Id: CHEMBL1813485
PubChem CID: 53391714
Max Phase: Preclinical
Molecular Formula: C18H21N
Molecular Weight: 251.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN1C[C@H]2CCC[C@@]2(c2ccc3ccccc3c2)C1
Standard InChI: InChI=1S/C18H21N/c1-19-12-17-7-4-10-18(17,13-19)16-9-8-14-5-2-3-6-15(14)11-16/h2-3,5-6,8-9,11,17H,4,7,10,12-13H2,1H3/t17-,18+/m1/s1
Standard InChI Key: QSOVYEIFTQKDEW-MSOLQXFVSA-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: 251.37 | Molecular Weight (Monoisotopic): 251.1674 | AlogP: 3.82 | #Rotatable Bonds: 1 |
| Polar Surface Area: 3.24 | Molecular Species: BASE | HBA: 1 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 1 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.63 | CX LogP: 3.81 | CX LogD: 1.60 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.74 | Np Likeness Score: 0.74 |
| 1. Shao L, Hewitt MC, Malcolm SC, Wang F, Ma J, Campbell UC, Spicer NA, Engel SR, Hardy LW, Jiang ZD, Schreiber R, Spear KL, Varney MA.. (2011) Synthesis and pharmacological characterization of bicyclic triple reuptake inhibitor 3-aryl octahydrocyclopenta[c]pyrrole analogues., 54 (15): [PMID:21739935] [10.1021/jm101312a] |
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