ID: ALA3274976
Chembl Id: CHEMBL3274976
PubChem CID: 21152454
Max Phase: Preclinical
Molecular Formula: C15H18N2O5
Molecular Weight: 216.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)N1CC2(CCNC2)c2ccccc21.O=C(O)C(=O)O
Standard InChI: InChI=1S/C13H16N2O.C2H2O4/c1-10(16)15-9-13(6-7-14-8-13)11-4-2-3-5-12(11)15;3-1(4)2(5)6/h2-5,14H,6-9H2,1H3;(H,3,4)(H,5,6)
Standard InChI Key: ANLBRGQXHINDAJ-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 |
|---|
| Molecular Weight: 216.28 | Molecular Weight (Monoisotopic): 216.1263 | AlogP: 1.28 | #Rotatable Bonds: 0 |
| Polar Surface Area: 32.34 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.46 | CX LogP: 0.43 | CX LogD: -2.41 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.71 | 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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