ID: ALA390432
Chembl Id: CHEMBL390432
Cas Number: 173906-55-3
PubChem CID: 15290836
Max Phase: Preclinical
Molecular Formula: C17H19N3
Molecular Weight: 265.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)C1CC=C(c2c[nH]c3ccc(C#N)cc23)CC1
Standard InChI: InChI=1S/C17H19N3/c1-20(2)14-6-4-13(5-7-14)16-11-19-17-8-3-12(10-18)9-15(16)17/h3-4,8-9,11,14,19H,5-7H2,1-2H3
Standard InChI Key: RSNYUBDIPFPZKJ-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: 265.36 | Molecular Weight (Monoisotopic): 265.1579 | AlogP: 3.54 | #Rotatable Bonds: 2 |
| Polar Surface Area: 42.82 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 10.16 | CX LogP: 3.10 | CX LogD: 0.41 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.90 | Np Likeness Score: -0.55 |
| 1. Deskus JA, Epperson JR, Sloan CP, Cipollina JA, Dextraze P, Qian-Cutrone J, Gao Q, Ma B, Beno BR, Mattson GK, Molski TF, Krause RG, Taber MT, Lodge NJ, Mattson RJ.. (2007) Conformationally restricted homotryptamines 3. Indole tetrahydropyridines and cyclohexenylamines as selective serotonin reuptake inhibitors., 17 (11): [PMID:17391962] [10.1016/j.bmcl.2007.03.040] |
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