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ID: ALA3355820
Max Phase: Preclinical
Molecular Formula: C21H23F3N6
Molecular Weight: 416.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: FC(F)(F)c1ccc(N2CCN(c3ncnc4c3ncn4C3CCCC3)CC2)cc1
Standard InChI: InChI=1S/C21H23F3N6/c22-21(23,24)15-5-7-16(8-6-15)28-9-11-29(12-10-28)19-18-20(26-13-25-19)30(14-27-18)17-3-1-2-4-17/h5-8,13-14,17H,1-4,9-12H2
Standard InChI Key: CFHAVHJZTPOVLU-UHFFFAOYSA-N
Associated Targets(Human)
T47D 39041 Activities
HepG2 196354 Activities
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PLC 23 Activities
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Mahlavu 271 Activities
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Huh-7 12904 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
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Properties
| Molecular Weight: 416.45 | Molecular Weight (Monoisotopic): 416.1936 | AlogP: 4.29 | #Rotatable Bonds: 3 |
| Polar Surface Area: 50.08 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.45 | CX LogP: 4.60 | CX LogD: 4.60 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.64 | Np Likeness Score: -1.22 |
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):