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ID: ALA5219347
Max Phase: Preclinical
Molecular Formula: C21H24FN7O
Molecular Weight: 409.47
Associated Items:
Representations
Canonical SMILES: COc1ccc(Nc2nc(N)nc(CN3CCN(c4ccccc4F)CC3)n2)cc1
Standard InChI: InChI=1S/C21H24FN7O/c1-30-16-8-6-15(7-9-16)24-21-26-19(25-20(23)27-21)14-28-10-12-29(13-11-28)18-5-3-2-4-17(18)22/h2-9H,10-14H2,1H3,(H3,23,24,25,26,27)
Standard InChI Key: UHNUMVMPDKNPFZ-UHFFFAOYSA-N
Associated Targets(Human)
Equilibrative nucleoside transporter 1 1711 Activities
Equilibrative nucleoside transporter 2 12 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 409.47 | Molecular Weight (Monoisotopic): 409.2026 | AlogP: 2.67 | #Rotatable Bonds: 6 |
| Polar Surface Area: 92.43 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.65 | CX Basic pKa: 5.52 | CX LogP: 3.75 | CX LogD: 3.74 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.64 | Np Likeness Score: -1.97 |
References
| 1. Shahari MSB, Dolzhenko AV.. (2022) A closer look at N2,6-substituted 1,3,5-triazine-2,4-diamines: Advances in synthesis and biological activities., 241 [PMID:35981459] [10.1016/j.ejmech.2022.114645] |
Source
Source(1):