ID: ALA446539
Chembl Id: CHEMBL446539
PubChem CID: 24814784
Max Phase: Preclinical
Molecular Formula: C7H15N3O4
Molecular Weight: 205.21
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N=C(N)NC[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C7H15N3O4/c8-7(9)10-1-3-5(12)6(13)4(2-11)14-3/h3-6,11-13H,1-2H2,(H4,8,9,10)/t3-,4+,5-,6+/m0/s1
Standard InChI Key: FYVTYOIPKDWHSP-BGPJRJDNSA-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: 205.21 | Molecular Weight (Monoisotopic): 205.1063 | AlogP: -3.05 | #Rotatable Bonds: 3 |
| 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: 12.85 | CX Basic pKa: 12.00 | CX LogP: -3.41 | CX LogD: -5.42 |
| Aromatic Rings: ┄ | Heavy Atoms: 14 | QED Weighted: 0.21 | Np Likeness Score: 1.49 |
| 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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