| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1278216
Max Phase: Preclinical
Molecular Formula: C16H9ClF3N3O
Molecular Weight: 351.71
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccc2nccnc2c1
Standard InChI: InChI=1S/C16H9ClF3N3O/c17-11-3-2-10(16(18,19)20)8-13(11)23-15(24)9-1-4-12-14(7-9)22-6-5-21-12/h1-8H,(H,23,24)
Standard InChI Key: BPRRNZUKKIBQRK-UHFFFAOYSA-N
Associated Targets(Human)
2008 263 Activities
Thymidylate synthase 1651 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 351.71 | Molecular Weight (Monoisotopic): 351.0386 | AlogP: 4.55 | #Rotatable Bonds: 2 |
| Polar Surface Area: 54.88 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.77 | CX Basic pKa: 1.06 | CX LogP: 3.87 | CX LogD: 3.87 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.74 | Np Likeness Score: -2.05 |
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):