| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1277140
Max Phase: Preclinical
Molecular Formula: C23H17F3N4O2
Molecular Weight: 438.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3c(C(F)(F)F)nc4ccccc4n23)c1
Standard InChI: InChI=1S/C23H17F3N4O2/c1-12-7-6-8-13(11-12)17-16-18(28(2)22(32)29(3)21(16)31)19-20(23(24,25)26)27-14-9-4-5-10-15(14)30(17)19/h4-11H,1-3H3
Standard InChI Key: VHRZWDSVLHDTAT-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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Associated Targets(non-human)
Vero 26788 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 |
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Properties
| Molecular Weight: 438.41 | Molecular Weight (Monoisotopic): 438.1304 | AlogP: 4.03 | #Rotatable Bonds: 1 |
| Polar Surface Area: 61.30 | Molecular Species: | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.00 | CX LogD: 4.00 |
| Aromatic Rings: 5 | Heavy Atoms: 32 | QED Weighted: 0.40 | Np Likeness Score: -1.14 |
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):