ID: ALA3274623
Chembl Id: CHEMBL3274623
Cas Number: 64158-05-0
PubChem CID: 3048936
Max Phase: Preclinical
Molecular Formula: C14H18N2O
Molecular Weight: 230.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)N1CC2(CCN(C)C2)c2ccccc21
Standard InChI: InChI=1S/C14H18N2O/c1-11(17)16-10-14(7-8-15(2)9-14)12-5-3-4-6-13(12)16/h3-6H,7-10H2,1-2H3
Standard InChI Key: NFKVONBKZSTPAZ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 230.31 | Molecular Weight (Monoisotopic): 230.1419 | AlogP: 1.63 | #Rotatable Bonds: 0 |
| Polar Surface Area: 23.55 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.32 | CX LogP: 0.81 | CX LogD: -0.16 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.68 | Np Likeness Score: -0.17 |
| 1. Hershenson FM, Prodan KA, Kochman RL, Bloss JL, Mackerer CR.. (1977) Synthesis of beta-spiro[pyrrolidinoindolines], their binding to the glycine receptor, and in vivo biological acitivity., 20 (11): [PMID:199727] [10.1021/jm00221a016] |
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