ID: ALA3274624
Chembl Id: CHEMBL3274624
Cas Number: 64158-06-1
PubChem CID: 3048937
Max Phase: Preclinical
Molecular Formula: C22H24N2O5
Molecular Weight: 306.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)N1CC2(CCN(Cc3ccccc3)C2)c2ccccc21.O=C(O)C(=O)O
Standard InChI: InChI=1S/C20H22N2O.C2H2O4/c1-16(23)22-15-20(18-9-5-6-10-19(18)22)11-12-21(14-20)13-17-7-3-2-4-8-17;3-1(4)2(5)6/h2-10H,11-15H2,1H3;(H,3,4)(H,5,6)
Standard InChI Key: DBXQICQBPRJRJP-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 306.41 | Molecular Weight (Monoisotopic): 306.1732 | AlogP: 3.20 | #Rotatable Bonds: 2 |
| Polar Surface Area: 23.55 | Molecular Species: BASE | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.87 | CX LogP: 2.54 | CX LogD: 1.06 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.85 | Np Likeness Score: -0.62 |
| 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] |
Source(1):
