ID: ALA260898
Chembl Id: CHEMBL260898
PubChem CID: 44451915
Max Phase: Preclinical
Molecular Formula: C11H14FN5O2
Molecular Weight: 267.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1nc(F)nc2c1ncn2[C@@H]1C[C@H](CO)C[C@@H]1O
Standard InChI: InChI=1S/C11H14FN5O2/c12-11-15-9(13)8-10(16-11)17(4-14-8)6-1-5(3-18)2-7(6)19/h4-7,18-19H,1-3H2,(H2,13,15,16)/t5-,6+,7-/m0/s1
Standard InChI Key: GCDNWWCACLFYDQ-XVMARJQXSA-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 267.26 | Molecular Weight (Monoisotopic): 267.1132 | AlogP: -0.15 | #Rotatable Bonds: 2 |
| Polar Surface Area: 110.08 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 0.63 | CX LogP: -0.48 | CX LogD: -0.48 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.65 | Np Likeness Score: 0.84 |
| 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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