ID: ALA5219903
Chembl Id: CHEMBL5219903
PubChem CID: 71599292
Max Phase: Preclinical
Molecular Formula: C32H42N6O6
Molecular Weight: 606.72
Associated Items:
Canonical SMILES: CN1CCN(C(=O)Oc2ccc(/C=C/c3cc(OC(=O)N4CCN(C)CC4)cc(OC(=O)N4CCN(C)CC4)c3)cc2)CC1
Standard InChI: InChI=1S/C32H42N6O6/c1-33-10-16-36(17-11-33)30(39)42-27-8-6-25(7-9-27)4-5-26-22-28(43-31(40)37-18-12-34(2)13-19-37)24-29(23-26)44-32(41)38-20-14-35(3)15-21-38/h4-9,22-24H,10-21H2,1-3H3/b5-4+
Standard InChI Key: KZGBXUOVADLFIU-SNAWJCMRSA-N
| 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: | 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: 606.72 | Molecular Weight (Monoisotopic): 606.3166 | AlogP: 3.10 | #Rotatable Bonds: 5 |
| Polar Surface Area: 98.34 | Molecular Species: NEUTRAL | HBA: 9 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.31 | CX LogP: 3.02 | CX LogD: 2.70 |
| Aromatic Rings: 2 | Heavy Atoms: 44 | QED Weighted: 0.48 | Np Likeness Score: -0.30 |
| 1. Zhang H, Wang Y, Wang Y, Li X, Wang S, Wang Z.. (2022) Recent advance on carbamate-based cholinesterase inhibitors as potential multifunctional agents against Alzheimer's disease., 240 [PMID:35858523] [10.1016/j.ejmech.2022.114606] |
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