| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4113701
Max Phase: Preclinical
Molecular Formula: C25H18F2N6O3
Molecular Weight: 488.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNC(=O)c1cnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc2n1
Standard InChI: InChI=1S/C25H18F2N6O3/c1-28-24(35)22-12-31-20-7-5-15(10-21(20)32-22)3-2-8-30-23(34)17-11-29-14-33(25(17)36)13-16-4-6-18(26)19(27)9-16/h4-7,9-12,14H,8,13H2,1H3,(H,28,35)(H,30,34)
Standard InChI Key: CEQKTCHYCXCXJB-UHFFFAOYSA-N
Associated Targets(Human)
3-phosphoinositide dependent protein kinase-1 3758 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: 488.45 | Molecular Weight (Monoisotopic): 488.1408 | AlogP: 1.65 | #Rotatable Bonds: 5 |
| Polar Surface Area: 118.87 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.65 | CX Basic pKa: 0.40 | CX LogP: 1.66 | CX LogD: 1.66 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.41 | Np Likeness Score: -1.81 |
References
| 1. (2013) Chemical compounds, |
Source
Source(1):