ID: ALA450920
Chembl Id: CHEMBL450920
PubChem CID: 24812866
Max Phase: Preclinical
Molecular Formula: C9H19N3O4
Molecular Weight: 233.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)NC(=N)N
Standard InChI: InChI=1S/C9H19N3O4/c1-4(12-9(10)11)2-5-7(14)8(15)6(3-13)16-5/h4-8,13-15H,2-3H2,1H3,(H4,10,11,12)/t4?,5-,6+,7-,8+/m0/s1
Standard InChI Key: NNSUHCJCHFSDOX-YMSFOUKASA-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: 233.27 | Molecular Weight (Monoisotopic): 233.1376 | AlogP: -2.27 | #Rotatable Bonds: 4 |
| Polar Surface Area: 131.82 | Molecular Species: BASE | HBA: 5 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.90 | CX Basic pKa: 12.16 | CX LogP: -3.04 | CX LogD: -4.95 |
| Aromatic Rings: ┄ | Heavy Atoms: 16 | QED Weighted: 0.24 | Np Likeness Score: 1.40 |
| 1. 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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