| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4114379
Max Phase: Preclinical
Molecular Formula: C27H32ClN5O6
Molecular Weight: 558.04
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)NC(=O)OC1CCN(c2ccc(-c3nc4[nH]c(O[C@@H]5COC6C5OC[C@H]6O)nc4cc3Cl)cc2)CC1
Standard InChI: InChI=1S/C27H32ClN5O6/c1-14(2)29-27(35)38-17-7-9-33(10-8-17)16-5-3-15(4-6-16)22-18(28)11-19-25(31-22)32-26(30-19)39-21-13-37-23-20(34)12-36-24(21)23/h3-6,11,14,17,20-21,23-24,34H,7-10,12-13H2,1-2H3,(H,29,35)(H,30,31,32)/t20-,21-,23?,24?/m1/s1
Standard InChI Key: VHWHYFCENXKFDN-WXYTXABISA-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: 558.04 | Molecular Weight (Monoisotopic): 557.2041 | AlogP: 3.29 | #Rotatable Bonds: 6 |
| Polar Surface Area: 131.06 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.06 | CX Basic pKa: 4.06 | CX LogP: 3.22 | CX LogD: 3.21 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.42 | Np Likeness Score: -0.47 |
References
| 1. (2015) Azabenzimidazole derivatives, |
Source
Source(1):