ID: ALA231630
Chembl Id: CHEMBL231630
PubChem CID: 44425909
Max Phase: Preclinical
Molecular Formula: C7H13N3O4
Molecular Weight: 203.20
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: [N-]=[N+]=NCC[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C7H13N3O4/c8-10-9-2-1-4-6(12)7(13)5(3-11)14-4/h4-7,11-13H,1-3H2/t4-,5+,6-,7+/m0/s1
Standard InChI Key: QCGRPTISDJQMGN-BNHYGAARSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 203.20 | Molecular Weight (Monoisotopic): 203.0906 | AlogP: -0.83 | #Rotatable Bonds: 4 |
| Polar Surface Area: 118.68 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.80 | CX Basic pKa: ┄ | CX LogP: -1.69 | CX LogD: -1.80 |
| Aromatic Rings: ┄ | Heavy Atoms: 14 | QED Weighted: 0.31 | Np Likeness Score: 1.77 |
| 1. Goeminne A, McNaughton M, Bal G, Surpateanu G, Van der Veken P, De Prol S, Versées W, Steyaert J, Apers S, Haemers A, Augustyns K.. (2007) 1,2,3-Triazolylalkylribitol derivatives as nucleoside hydrolase inhibitors., 17 (9): [PMID:17317181] [10.1016/j.bmcl.2007.02.017] |
| 2. Goeminne A, McNaughton M, Bal G, Surpateanu G, Van Der Veken P, De Prol S, Versées W, Steyaert J, Haemers A, Augustyns K.. (2008) Synthesis and biochemical evaluation of guanidino-alkyl-ribitol derivatives as nucleoside hydrolase inhibitors., 43 (2): [PMID:17582660] [10.1016/j.ejmech.2007.03.027] |
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