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ID: ALA1278129
Max Phase: Preclinical
Molecular Formula: C20H20N6
Molecular Weight: 344.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCN(c2nc3ccccc3n3c(-c4ccccc4)nnc23)CC1
Standard InChI: InChI=1S/C20H20N6/c1-24-11-13-25(14-12-24)19-20-23-22-18(15-7-3-2-4-8-15)26(20)17-10-6-5-9-16(17)21-19/h2-10H,11-14H2,1H3
Standard InChI Key: QAKXAIARQMNVPJ-UHFFFAOYSA-N
Associated Targets(Human)
2008 263 Activities
Thymidylate synthase 1651 Activities
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Dihydrofolate reductase 3072 Activities
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A2780 11979 Activities
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Associated Targets(non-human)
Vero 26788 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: 344.42 | Molecular Weight (Monoisotopic): 344.1749 | AlogP: 2.70 | #Rotatable Bonds: 2 |
| Polar Surface Area: 49.56 | 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: 7.46 | CX LogP: 2.56 | CX LogD: 2.23 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.56 | Np Likeness Score: -1.62 |
References
| 1. Carosati E, Sforna G, Pippi M, Marverti G, Ligabue A, Guerrieri D, Piras S, Guaitoli G, Luciani R, Costi MP, Cruciani G.. (2010) Ligand-based virtual screening and ADME-tox guided approach to identify triazolo-quinoxalines as folate cycle inhibitors., 18 (22): [PMID:20951595] [10.1016/j.bmc.2010.09.065] |
Source
Source(1):