ID: ALA262063
Chembl Id: CHEMBL262063
PubChem CID: 11737492
Max Phase: Preclinical
Molecular Formula: C12H15N5O3
Molecular Weight: 277.28
Molecule Type: Small molecule
Associated Items:
Synonyms: 5-Methylenearisteromycin | 5-methylenearisteromycin|CHEMBL262063|BDBM50373100|PD182640|(1R,2S,3R,5R)-3-(6-aminopurin-9-yl)-5-(hydroxymethyl)-4-methylene-cyclopentane-1,2-diol|(1R,2S,3R,5R)-3-(6-aminopurin-9-yl)-5-(hydroxymethyl)-4-methylidenecyclopentane-1,2-diol
Canonical SMILES: C=C1[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H](O)[C@H]1CO
Standard InChI: InChI=1S/C12H15N5O3/c1-5-6(2-18)9(19)10(20)8(5)17-4-16-7-11(13)14-3-15-12(7)17/h3-4,6,8-10,18-20H,1-2H2,(H2,13,14,15)/t6-,8+,9+,10-/m0/s1
Standard InChI Key: REGXGANNNMTWAW-ZQNVIIHSSA-N
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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 |
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| Molecular Weight: 277.28 | Molecular Weight (Monoisotopic): 277.1175 | AlogP: -1.15 | #Rotatable Bonds: 2 |
| Polar Surface Area: 130.31 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.20 | CX Basic pKa: 4.09 | CX LogP: -2.04 | CX LogD: -2.04 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.51 | Np Likeness Score: 0.94 |
| 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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