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ID: ALA3355813
Max Phase: Preclinical
Molecular Formula: C23H21F3N6O2S
Molecular Weight: 502.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(S(=O)(=O)n2cnc3c(N4CCN(c5ccc(C(F)(F)F)cc5)CC4)ncnc32)cc1
Standard InChI: InChI=1S/C23H21F3N6O2S/c1-16-2-8-19(9-3-16)35(33,34)32-15-29-20-21(27-14-28-22(20)32)31-12-10-30(11-13-31)18-6-4-17(5-7-18)23(24,25)26/h2-9,14-15H,10-13H2,1H3
Standard InChI Key: BFILMKCWVFHLHE-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: 502.52 | Molecular Weight (Monoisotopic): 502.1399 | AlogP: 3.72 | #Rotatable Bonds: 4 |
| Polar Surface Area: 84.22 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 2.56 | CX LogP: 4.46 | CX LogD: 4.46 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.42 | Np Likeness Score: -1.58 |
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):