ID: ALA3274977
Chembl Id: CHEMBL3274977
Cas Number: 64158-01-6
PubChem CID: 3053084
Max Phase: Preclinical
Molecular Formula: C12H16N2
Molecular Weight: 188.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN1CCC2(CNc3ccccc32)C1
Standard InChI: InChI=1S/C12H16N2/c1-14-7-6-12(9-14)8-13-11-5-3-2-4-10(11)12/h2-5,13H,6-9H2,1H3
Standard InChI Key: BWJNOOGWEYJEEY-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 188.27 | Molecular Weight (Monoisotopic): 188.1313 | AlogP: 1.69 | #Rotatable Bonds: 0 |
| Polar Surface Area: 15.27 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.96 | CX LogP: 1.18 | CX LogD: -0.39 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.67 | Np Likeness Score: 0.22 |
| 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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