| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3355391
Max Phase: Preclinical
Molecular Formula: C16H15F3N6
Molecular Weight: 348.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: FC(F)(F)c1ccc(N2CCN(c3ncnc4[nH]cnc34)CC2)cc1
Standard InChI: InChI=1S/C16H15F3N6/c17-16(18,19)11-1-3-12(4-2-11)24-5-7-25(8-6-24)15-13-14(21-9-20-13)22-10-23-15/h1-4,9-10H,5-8H2,(H,20,21,22,23)
Standard InChI Key: QWRNNQOCHGOFJK-UHFFFAOYSA-N
Associated Targets(Human)
T47D 39041 Activities
HepG2 196354 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PLC 23 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Mahlavu 271 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Huh-7 12904 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 348.33 | Molecular Weight (Monoisotopic): 348.1310 | AlogP: 2.70 | #Rotatable Bonds: 2 |
| Polar Surface Area: 60.94 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.84 | CX Basic pKa: 3.89 | CX LogP: 3.02 | CX LogD: 3.02 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.77 | Np Likeness Score: -1.48 |
References
| 1. Demir Z, Guven EB, Ozbey S, Kazak C, Atalay RC, Tuncbilek M.. (2015) Synthesis of novel substituted purine derivatives and identification of the cell death mechanism., 89 [PMID:25462277] [10.1016/j.ejmech.2014.10.080] |
Source
Source(1):