ID: ALA1230115
Max Phase: Preclinical
Molecular Formula: C11H16N2O5
Molecular Weight: 256.26
Molecule Type: Small molecule
Associated Items:
Synonyms (1): 3-methylthymidine
Synonyms from Alternative Forms(1):
Canonical SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n(C)c1=O
Standard InChI: InChI=1S/C11H16N2O5/c1-6-4-13(11(17)12(2)10(6)16)9-3-7(15)8(5-14)18-9/h4,7-9,14-15H,3,5H2,1-2H3/t7-,8+,9+/m0/s1
Standard InChI Key: JCVDICFLPGDHAT-DJLDLDEBSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: Yes | 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 256.26 | Molecular Weight (Monoisotopic): 256.1059 | AlogP: -1.50 | #Rotatable Bonds: 2 |
| Polar Surface Area: 93.69 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.89 | CX Basic pKa: | CX LogP: -0.90 | CX LogD: -0.90 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.67 | Np Likeness Score: 0.88 |
| 1. Hampton A, Chawla RR, Kappler F.. (1982) Species- or isozyme-specific enzyme inhibitors. 5. Differential effects of thymidine substituents on affinity for rat thymidine kinase isozymes., 25 (6): [PMID:7097717] [10.1021/jm00348a007] |
Source(1):
