ID: ALA448265
Chembl Id: CHEMBL448265
PubChem CID: 24812864
Max Phase: Preclinical
Molecular Formula: C8H17N3O4
Molecular Weight: 219.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N=C(N)NCC[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C8H17N3O4/c9-8(10)11-2-1-4-6(13)7(14)5(3-12)15-4/h4-7,12-14H,1-3H2,(H4,9,10,11)/t4-,5+,6-,7+/m0/s1
Standard InChI Key: JTIZFHGZZNPIGX-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: 219.24 | Molecular Weight (Monoisotopic): 219.1219 | AlogP: -2.66 | #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: 12.13 | CX LogP: -3.44 | CX LogD: -5.36 |
| Aromatic Rings: ┄ | Heavy Atoms: 15 | QED Weighted: 0.23 | Np Likeness Score: 1.55 |
| 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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