| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1161232
Max Phase: Preclinical
Molecular Formula: C9H13ClN3O8P
Molecular Weight: 357.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1nc(NO)c(Cl)cn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1
Standard InChI: InChI=1S/C9H13ClN3O8P/c10-4-2-13(9(15)11-8(4)12-16)7-1-5(14)6(21-7)3-20-22(17,18)19/h2,5-7,14,16H,1,3H2,(H,11,12,15)(H2,17,18,19)/t5-,6+,7+/m0/s1
Standard InChI Key: LPQTXABYZTYBDH-RRKCRQDMSA-N
Associated Targets(non-human)
Thymidylate synthase 842 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: 357.64 | Molecular Weight (Monoisotopic): 357.0129 | AlogP: -0.54 | #Rotatable Bonds: 5 |
| Polar Surface Area: 163.37 | Molecular Species: ACID | HBA: 9 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.23 | CX Basic pKa: | CX LogP: -1.30 | CX LogD: -4.82 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.34 | Np Likeness Score: 0.78 |
References
| 1. Felczak K, Miazga A, Poznański J, Bretner M, Kulikowski T, Dzik JM, Gołos B, Zieliński Z, Cieśla J, Rode W.. (2000) 5-Substituted N(4)-hydroxy-2'-deoxycytidines and their 5'-monophosphates: synthesis, conformation, interaction with tumor thymidylate synthase, and in vitro antitumor activity., 43 (24): [PMID:11101356] [10.1021/jm000975u] |
Source
Source(1):