ID: ALA258910
Chembl Id: CHEMBL258910
PubChem CID: 21121269
Max Phase: Preclinical
Molecular Formula: C11H16N6O3
Molecular Weight: 280.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1nc(N)c2ncn([C@@H]3C[C@H](CO)[C@H](O)[C@@H]3O)c2n1
Standard InChI: InChI=1S/C11H16N6O3/c12-9-6-10(16-11(13)15-9)17(3-14-6)5-1-4(2-18)7(19)8(5)20/h3-5,7-8,18-20H,1-2H2,(H4,12,13,15,16)/t4-,5-,7+,8-/m1/s1
Standard InChI Key: ZLJQBJBJBIATTP-HXOWADHMSA-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: 280.29 | Molecular Weight (Monoisotopic): 280.1284 | AlogP: -1.73 | #Rotatable Bonds: 2 |
| Polar Surface Area: 156.33 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.33 | CX Basic pKa: 5.58 | CX LogP: -2.28 | CX LogD: -2.29 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.43 | Np Likeness Score: 0.88 |
| 1. Ando T, Iwata M, Zulfiqar F, Miyamoto T, Nakanishi M, Kitade Y.. (2008) Synthesis of 2-modified aristeromycins and their analogs as potent inhibitors against Plasmodium falciparum S-adenosyl-L-homocysteine hydrolase., 16 (7): [PMID:18295495] [10.1016/j.bmc.2008.01.046] |
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