ID: ALA3251301
Chembl Id: CHEMBL3251301
Cas Number: 64895-40-5
PubChem CID: 85920958
Max Phase: Preclinical
Molecular Formula: C16H18ClN
Molecular Weight: 223.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cl.NC1CC(c2ccccc2)(c2ccccc2)C1
Standard InChI: InChI=1S/C16H17N.ClH/c17-15-11-16(12-15,13-7-3-1-4-8-13)14-9-5-2-6-10-14;/h1-10,15H,11-12,17H2;1H
Standard InChI Key: DDQXDFWZOSDVPB-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: 223.32 | Molecular Weight (Monoisotopic): 223.1361 | AlogP: 3.09 | #Rotatable Bonds: 2 |
| Polar Surface Area: 26.02 | Molecular Species: BASE | HBA: 1 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 1 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 10.03 | CX LogP: 3.14 | CX LogD: 0.66 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.83 | Np Likeness Score: 0.22 |
| 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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