ID: ALA486805
Chembl Id: CHEMBL486805
PubChem CID: 24812997
Max Phase: Preclinical
Molecular Formula: C8H18N4O3
Molecular Weight: 218.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N=C(N)NCC[C@@H]1N[C@H](CO)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C8H18N4O3/c9-8(10)11-2-1-4-6(14)7(15)5(3-13)12-4/h4-7,12-15H,1-3H2,(H4,9,10,11)/t4-,5+,6-,7+/m0/s1
Standard InChI Key: LOAUXOACERDXAB-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: 218.26 | Molecular Weight (Monoisotopic): 218.1379 | AlogP: -3.09 | #Rotatable Bonds: 4 |
| Polar Surface Area: 134.62 | Molecular Species: BASE | HBA: 5 | HBD: 7 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.27 | CX Basic pKa: 12.24 | CX LogP: -3.55 | CX LogD: -7.39 |
| Aromatic Rings: ┄ | Heavy Atoms: 15 | QED Weighted: 0.20 | Np Likeness Score: 1.71 |
| 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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