| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3228319
Max Phase: Preclinical
Molecular Formula: C16H14N4O2S
Molecular Weight: 326.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(S)c2cc(CNc3ccc(C(=O)O)cc3)ccc2n1
Standard InChI: InChI=1S/C16H14N4O2S/c17-16-19-13-6-1-9(7-12(13)14(23)20-16)8-18-11-4-2-10(3-5-11)15(21)22/h1-7,18H,8H2,(H,21,22)(H3,17,19,20,23)
Standard InChI Key: NJWLXMDQUROWBS-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 |
|---|
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: 326.38 | Molecular Weight (Monoisotopic): 326.0837 | AlogP: 2.81 | #Rotatable Bonds: 4 |
| Polar Surface Area: 101.13 | Molecular Species: ACID | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.74 | CX Basic pKa: 3.03 | CX LogP: 2.69 | CX LogD: 0.09 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.43 | Np Likeness Score: -0.99 |
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):