ID: ALA495460
Chembl Id: CHEMBL495460
PubChem CID: 24814643
Max Phase: Preclinical
Molecular Formula: C9H20INO4
Molecular Weight: 206.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[N+](C)(C)C[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.[I-]
Standard InChI: InChI=1S/C9H20NO4.HI/c1-10(2,3)4-6-8(12)9(13)7(5-11)14-6;/h6-9,11-13H,4-5H2,1-3H3;1H/q+1;/p-1/t6-,7+,8-,9+;/m0./s1
Standard InChI Key: LXFSWFNLVMUYKS-NPPHLGRCSA-M
| 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: 206.26 | Molecular Weight (Monoisotopic): 206.1387 | AlogP: -1.83 | #Rotatable Bonds: 3 |
| Polar Surface Area: 69.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.70 | CX Basic pKa: ┄ | CX LogP: -6.02 | CX LogD: -6.02 |
| Aromatic Rings: ┄ | Heavy Atoms: 14 | QED Weighted: 0.48 | Np Likeness Score: 1.56 |
| 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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