ID: ALA3251303
Chembl Id: CHEMBL3251303
PubChem CID: 85920959
Max Phase: Preclinical
Molecular Formula: C18H22ClN
Molecular Weight: 251.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)C1CC(c2ccccc2)(c2ccccc2)C1.Cl
Standard InChI: InChI=1S/C18H21N.ClH/c1-19(2)17-13-18(14-17,15-9-5-3-6-10-15)16-11-7-4-8-12-16;/h3-12,17H,13-14H2,1-2H3;1H
Standard InChI Key: YCKLCZLYWGEHRK-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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| 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: 3.70 | #Rotatable Bonds: 3 |
| 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: 9.53 | CX LogP: 3.95 | CX LogD: 1.84 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.80 | Np Likeness Score: -0.07 |
| 1. Carnmalm B, Rämsby S, Renyi AL, Ross SB, Ogren SO.. (1978) Antidepressant agents. 9. 3,3-Diphenylcyclobutylamines, a new class of central stimulants., 21 (1): [PMID:22757] [10.1021/jm00199a014] |
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