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ID: ALA2042166
Max Phase: Preclinical
Molecular Formula: C21H23F3N6O4
Molecular Weight: 480.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OC[C@H]1O[C@@H](n2cnc3c(N4CCN(c5ccc(C(F)(F)F)cc5)CC4)ncnc32)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C21H23F3N6O4/c22-21(23,24)12-1-3-13(4-2-12)28-5-7-29(8-6-28)18-15-19(26-10-25-18)30(11-27-15)20-17(33)16(32)14(9-31)34-20/h1-4,10-11,14,16-17,20,31-33H,5-9H2/t14-,16-,17-,20-/m1/s1
Standard InChI Key: MLVBKMOSUGBAHO-WVSUBDOOSA-N
Associated Targets(Human)
Huh-7 12904 Activities
HepG2 196354 Activities
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HCT-116 91556 Activities
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MCF7 126967 Activities
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Mahlavu 271 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: 480.45 | Molecular Weight (Monoisotopic): 480.1733 | AlogP: 0.78 | #Rotatable Bonds: 4 |
| Polar Surface Area: 120.00 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.45 | CX Basic pKa: 3.60 | CX LogP: 1.46 | CX LogD: 1.46 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.50 | Np Likeness Score: -0.23 |
References
| 1. Tuncbilek M, Guven EB, Onder T, Cetin Atalay R.. (2012) Synthesis of novel 6-(4-substituted piperazine-1-yl)-9-(β-D-ribofuranosyl)purine derivatives, which lead to senescence-induced cell death in liver cancer cells., 55 (7): [PMID:22409771] [10.1021/jm3001532] |
Source
Source(1):