ID: ALA3274979
Chembl Id: CHEMBL3274979
Cas Number: 100608-58-0
PubChem CID: 90643765
Max Phase: Preclinical
Molecular Formula: C13H17NO
Molecular Weight: 203.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)N1c2ccccc2C(C)(C)C1C
Standard InChI: InChI=1S/C13H17NO/c1-9-13(3,4)11-7-5-6-8-12(11)14(9)10(2)15/h5-9H,1-4H3
Standard InChI Key: DADJYPOXGKFWGX-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: 203.28 | Molecular Weight (Monoisotopic): 203.1310 | AlogP: 2.72 | #Rotatable Bonds: 0 |
| Polar Surface Area: 20.31 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.27 | CX LogD: 2.27 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.63 | Np Likeness Score: 0.38 |
| 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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