| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5271146
Max Phase: Preclinical
Molecular Formula: C15H14ClN5O7
Molecular Weight: 411.76
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1nc(Cl)c2ncn(C3O[C@H]4[C@H](OC(=O)[C@@H]4O)[C@H]3OC(C)=O)c2n1
Standard InChI: InChI=1S/C15H14ClN5O7/c1-4(22)18-15-19-11(16)6-12(20-15)21(3-17-6)13-10(26-5(2)23)9-8(27-13)7(24)14(25)28-9/h3,7-10,13,24H,1-2H3,(H,18,19,20,22)/t7-,8-,9+,10-,13?/m1/s1
Standard InChI Key: HSWZGMYYPNYJGP-FSNIXKBVSA-N
Associated Targets(Human)
Acetylcholinesterase 18204 Activities
Butyrylcholinesterase 7174 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 411.76 | Molecular Weight (Monoisotopic): 411.0582 | AlogP: -0.45 | #Rotatable Bonds: 3 |
| Polar Surface Area: 154.76 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.92 | CX Basic pKa: | CX LogP: -0.32 | CX LogD: -0.32 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.50 | Np Likeness Score: 0.74 |
References
| 1. Lopes JPB, Silva L, Lüdtke DS.. (2021) An overview on the synthesis of carbohydrate-based molecules with biological activity related to neurodegenerative diseases., 12 (12.0): [PMID:35028560] [10.1039/D1MD00217A] |
Source
Source(1):