| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3228316
Max Phase: Preclinical
Molecular Formula: C17H16N4O3
Molecular Weight: 324.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(Cc1ccc2nc(N)nc(O)c2c1)c1ccc(C(=O)O)cc1
Standard InChI: InChI=1S/C17H16N4O3/c1-21(12-5-3-11(4-6-12)16(23)24)9-10-2-7-14-13(8-10)15(22)20-17(18)19-14/h2-8H,9H2,1H3,(H,23,24)(H3,18,19,20,22)
Standard InChI Key: FYDHFZOFFGASSE-UHFFFAOYSA-N
Associated Targets(non-human)
Thymidylate synthase 842 Activities
Thymidylate synthase 501 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: 324.34 | Molecular Weight (Monoisotopic): 324.1222 | AlogP: 2.25 | #Rotatable Bonds: 4 |
| Polar Surface Area: 112.57 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.72 | CX Basic pKa: 2.87 | CX LogP: 2.95 | CX LogD: 0.42 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.67 | Np Likeness Score: -1.14 |
References
| 1. Chen BK, Horváth C, Bertino JR.. (1979) Multivariate analysis and quantitative structure-activity relationships. Inhibition of dihydrofolate reductase and thymidylate synthetase by quinazolines., 22 (5): [PMID:110930] [10.1021/jm00191a005] |
Source
Source(1):