ID: ALA129469
Chembl Id: CHEMBL129469
PubChem CID: 9993207
Max Phase: Preclinical
Molecular Formula: C10H12FN5O3
Molecular Weight: 269.24
Molecule Type: Small molecule
Associated Items:
Synonyms: 2-Fluoronoraristeromycin | 2-fluoronoraristeromycin|CHEMBL129469|BDBM50135289|(1S,2R,3S,4R)-4-(6-amino-2-fluoropurin-9-yl)cyclopentane-1,2,3-triol|(1S,2R,3S,4R)-4-(6-amino-2-fluoro-9H-purin-9-yl)cyclopentane-1,2,3-triol|(1S,2R,3S,4R)-4-(6-Amino-2-fluoro-purin-9-yl)-cyclopentane-1,2,3-triol
Canonical SMILES: Nc1nc(F)nc2c1ncn2[C@@H]1C[C@H](O)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C10H12FN5O3/c11-10-14-8(12)5-9(15-10)16(2-13-5)3-1-4(17)7(19)6(3)18/h2-4,6-7,17-19H,1H2,(H2,12,14,15)/t3-,4+,6+,7-/m1/s1
Standard InChI Key: AJVKXNXJKJUXAE-LPWJYYESSA-N
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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: 269.24 | Molecular Weight (Monoisotopic): 269.0924 | AlogP: -1.42 | #Rotatable Bonds: 1 |
| 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: 12.95 | CX Basic pKa: 0.62 | CX LogP: -1.63 | CX LogD: -1.63 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.47 | Np Likeness Score: 0.69 |
| 1. Kitade Y, Kojima H, Zulfiqur F, Kim HS, Wataya Y.. (2003) Synthesis of 2-fluoronoraristeromycin and its inhibitory activity against Plasmodium falciparum S-adenosyl-L-homocysteine hydrolase., 13 (22): [PMID:14592485] [10.1016/j.bmcl.2003.08.074] |
| 2. 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] |
| 3. Ando T, Kojima K, Chahota P, Kozaki A, Milind ND, Kitade Y.. (2008) Synthesis of 4'-modified noraristeromycins to clarify the effect of the 4'-hydroxyl groups for inhibitory activity against S-adenosyl-L-homocysteine hydrolase., 18 (8): [PMID:18374570] [10.1016/j.bmcl.2008.03.029] |
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