ID: ALA1289768
Chembl Id: CHEMBL1289768
PubChem CID: 57397136
Max Phase: Preclinical
Molecular Formula: C14H16IN5O3
Molecular Weight: 429.22
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O[C@@H]1[C@H](O)[C@@H](C=CI)O[C@H]1n1cnc2c(NC3CC3)ncnc21
Standard InChI: InChI=1S/C14H16IN5O3/c15-4-3-8-10(21)11(22)14(23-8)20-6-18-9-12(19-7-1-2-7)16-5-17-13(9)20/h3-8,10-11,14,21-22H,1-2H2,(H,16,17,19)/t8-,10-,11-,14-/m1/s1
Standard InChI Key: XKOCFFYCXJBIQZ-IDTAVKCVSA-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: 429.22 | Molecular Weight (Monoisotopic): 429.0298 | AlogP: 0.97 | #Rotatable Bonds: 4 |
| Polar Surface Area: 105.32 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.45 | CX Basic pKa: 3.73 | CX LogP: 0.66 | CX LogD: 0.66 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.62 | Np Likeness Score: 0.51 |
| 1. Dornbush PJ, Vazquez-Anaya G, Shokar A, Benson S, Rapp M, Wnuk SF, Wrischnik LA, Land KM.. (2010) AdoHcy hydrolase of Trichomonas vaginalis: studies of the effects of 5'-modified adenosine analogues and related 6-N-cyclopropyl derivatives., 20 (24): [PMID:21044841] [10.1016/j.bmcl.2010.10.014] |
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