ID: ALA156488
Chembl Id: CHEMBL156488
PubChem CID: 44372507
Max Phase: Preclinical
Molecular Formula: C12H19N3O4
Molecular Weight: 269.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCNCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1O
Standard InChI: InChI=1S/C12H19N3O4/c1-3-13-5-9-8(16)4-10(19-9)15-6-7(2)11(17)14-12(15)18/h6,8-10,13,16H,3-5H2,1-2H3,(H,14,17,18)
Standard InChI Key: OAKRHZSLVOXPCP-UHFFFAOYSA-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: 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 |
| 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: 269.30 | Molecular Weight (Monoisotopic): 269.1376 | AlogP: -0.90 | #Rotatable Bonds: 4 |
| Polar Surface Area: 96.35 | Molecular Species: BASE | HBA: 6 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.07 | CX Basic pKa: 9.31 | CX LogP: -0.85 | CX LogD: -2.44 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.66 | Np Likeness Score: 0.74 |
| 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] |
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