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ID: ALA362707
Max Phase: Preclinical
Molecular Formula: C21H26N2
Molecular Weight: 306.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCN2CC1CCC2C(c1ccccc1)c1ccccc1
Standard InChI: InChI=1S/C21H26N2/c1-22-14-15-23-16-19(22)12-13-20(23)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,19-21H,12-16H2,1H3
Standard InChI Key: HTKSURFDHVRPON-UHFFFAOYSA-N
Associated Targets(non-human)
Monoamine transporters; Norepininephrine & dopamine 561 Activities
Dopamine transporter 6071 Activities
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Serotonin transporter 6087 Activities
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Norepinephrine transporter 2222 Activities
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Monoamine transporters; serotonin & dopamine 1148 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 306.45 | Molecular Weight (Monoisotopic): 306.2096 | AlogP: 3.60 | #Rotatable Bonds: 3 |
| Polar Surface Area: 6.48 | Molecular Species: BASE | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.12 | CX LogP: 4.07 | CX LogD: 2.35 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.85 | Np Likeness Score: 0.02 |
References
| 1. Kolhatkar R, Cook CD, Ghorai SK, Deschamps J, Beardsley PM, Reith ME, Dutta AK.. (2004) Further structurally constrained analogues of cis-(6-benzhydrylpiperidin-3-yl)benzylamine with elucidation of bioactive conformation: discovery of 1,4-diazabicyclo[3.3.1]nonane derivatives and evaluation of their biological properties for the monoamine transporters., 47 (21): [PMID:15456254] [10.1021/jm049796t] |
Source
Source(1):