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ID: ALA3941150
Max Phase: Preclinical
Molecular Formula: C31H34F3N7O2
Molecular Weight: 593.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cnc(CN2CCC(c3ccn4nc(C(=O)N5CCN(Cc6ccc(C(F)(F)F)cc6)CC5)cc4c3)CC2)cn1
Standard InChI: InChI=1S/C31H34F3N7O2/c1-43-29-19-35-26(18-36-29)21-38-9-6-23(7-10-38)24-8-11-41-27(16-24)17-28(37-41)30(42)40-14-12-39(13-15-40)20-22-2-4-25(5-3-22)31(32,33)34/h2-5,8,11,16-19,23H,6-7,9-10,12-15,20-21H2,1H3
Standard InChI Key: ZNDKEFQVZIOPLS-UHFFFAOYSA-N
Associated Targets(Human)
AMP-activated protein kinase, alpha-2 subunit 1328 Activities
PI3-kinase p110-alpha subunit 12269 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 593.65 | Molecular Weight (Monoisotopic): 593.2726 | AlogP: 4.49 | #Rotatable Bonds: 7 |
| Polar Surface Area: 79.10 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 7.55 | CX LogP: 3.93 | CX LogD: 3.53 |
| Aromatic Rings: 4 | Heavy Atoms: 43 | QED Weighted: 0.31 | Np Likeness Score: -1.51 |
References
| 1. (2016) Bicyclic nitrogen-containing aromatic heterocyclic amide compound, |
Source
Source(1):