| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4114389
Max Phase: Preclinical
Molecular Formula: C28H33ClN4O6
Molecular Weight: 557.05
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)NC(=O)O[C@H]1CC[C@H](c2ccc(-c3nc4[nH]c(O[C@@H]5COC6C5OC[C@H]6O)nc4cc3Cl)cc2)CC1
Standard InChI: InChI=1S/C28H33ClN4O6/c1-14(2)30-28(35)38-18-9-7-16(8-10-18)15-3-5-17(6-4-15)23-19(29)11-20-26(32-23)33-27(31-20)39-22-13-37-24-21(34)12-36-25(22)24/h3-6,11,14,16,18,21-22,24-25,34H,7-10,12-13H2,1-2H3,(H,30,35)(H,31,32,33)/t16-,18-,21-,22-,24?,25?/m1/s1
Standard InChI Key: WOBBBCGQZGWXDO-LQWLQZETSA-N
Associated Targets(Human)
AMP-activated protein kinase, alpha-1 subunit 2493 Activities
Molecule Features
| 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 |
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: 557.05 | Molecular Weight (Monoisotopic): 556.2089 | AlogP: 4.35 | #Rotatable Bonds: 6 |
| Polar Surface Area: 127.82 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.06 | CX Basic pKa: 0.22 | CX LogP: 4.52 | CX LogD: 4.51 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.41 | Np Likeness Score: -0.12 |
References
| 1. (2015) Azabenzimidazole derivatives, |
Source
Source(1):