| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3246102
Max Phase: Preclinical
Molecular Formula: C10H12N3O8P
Molecular Weight: 333.19
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O
Standard InChI: InChI=1S/C10H12N3O8P/c11-2-5-3-13(10(16)12-9(5)15)8-1-6(14)7(21-8)4-20-22(17,18)19/h3,6-8,14H,1,4H2,(H,12,15,16)(H2,17,18,19)/t6-,7+,8+/m0/s1
Standard InChI Key: MAHMBNBBSHVKPJ-XLPZGREQSA-N
Associated Targets(non-human)
Thymidylate synthase 501 Activities
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: 333.19 | Molecular Weight (Monoisotopic): 333.0362 | AlogP: -1.83 | #Rotatable Bonds: 4 |
| Polar Surface Area: 174.87 | Molecular Species: ACID | HBA: 8 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.23 | CX Basic pKa: | CX LogP: -1.83 | CX LogD: -7.06 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.46 | Np Likeness Score: 0.49 |
References
| 1. Chang CT, Edwards MW, Torrence PF, Mertes MP.. (1979) 5-Cyano-2'-deoxyuridine 5'-phosphate: a potent competitive inhibitor of thymidylate synthetase., 22 (9): [PMID:114660] [10.1021/jm00195a028] |
Source
Source(1):