| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3228317
Max Phase: Preclinical
Molecular Formula: C17H15N5O3
Molecular Weight: 337.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(N)c2cc(CN(C=O)c3ccc(C(=O)O)cc3)ccc2n1
Standard InChI: InChI=1S/C17H15N5O3/c18-15-13-7-10(1-6-14(13)20-17(19)21-15)8-22(9-23)12-4-2-11(3-5-12)16(24)25/h1-7,9H,8H2,(H,24,25)(H4,18,19,20,21)
Standard InChI Key: LEVYKBRRLUZANL-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 |
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Properties
| Molecular Weight: 337.34 | Molecular Weight (Monoisotopic): 337.1175 | AlogP: 1.66 | #Rotatable Bonds: 5 |
| Polar Surface Area: 135.43 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.83 | CX Basic pKa: 7.30 | CX LogP: -0.64 | CX LogD: -0.96 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.60 | Np Likeness Score: -0.53 |
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):