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ID: ALA3969654
Max Phase: Preclinical
Molecular Formula: C32H36F3N7O2
Molecular Weight: 607.68
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1cnc(CN2CCC(n3cc4cc(C(=O)N5CCN(Cc6ccc(C(F)(F)F)cc6)CC5)ccc4n3)CC2)cn1
Standard InChI: InChI=1S/C32H36F3N7O2/c1-2-44-30-19-36-27(18-37-30)22-39-11-9-28(10-12-39)42-21-25-17-24(5-8-29(25)38-42)31(43)41-15-13-40(14-16-41)20-23-3-6-26(7-4-23)32(33,34)35/h3-8,17-19,21,28H,2,9-16,20,22H2,1H3
Standard InChI Key: QSBPMVRDJQONFS-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: 607.68 | Molecular Weight (Monoisotopic): 607.2883 | AlogP: 5.04 | #Rotatable Bonds: 8 |
| Polar Surface Area: 79.62 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 7.45 | CX LogP: 3.71 | CX LogD: 3.36 |
| Aromatic Rings: 4 | Heavy Atoms: 44 | QED Weighted: 0.28 | Np Likeness Score: -1.50 |
References
| 1. (2016) Bicyclic nitrogen-containing aromatic heterocyclic amide compound, |
Source
Source(1):