ID: ALA3274975
Chembl Id: CHEMBL3274975
Cas Number: 64158-09-4
PubChem CID: 3048941
Max Phase: Preclinical
Molecular Formula: C18H22N2O5
Molecular Weight: 256.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=CCN1CCC2(C1)CN(C(C)=O)c1ccccc12.O=C(O)C(=O)O
Standard InChI: InChI=1S/C16H20N2O.C2H2O4/c1-3-9-17-10-8-16(11-17)12-18(13(2)19)15-7-5-4-6-14(15)16;3-1(4)2(5)6/h3-7H,1,8-12H2,2H3;(H,3,4)(H,5,6)
Standard InChI Key: VCCZUGXGGXGHOY-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: 256.35 | Molecular Weight (Monoisotopic): 256.1576 | AlogP: 2.18 | #Rotatable Bonds: 2 |
| 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: 7.96 | CX LogP: 1.54 | CX LogD: 0.88 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.76 | Np Likeness Score: -0.40 |
| 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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