ID: ALA397508
Chembl Id: CHEMBL397508
PubChem CID: 44425905
Max Phase: Preclinical
Molecular Formula: C14H18N4O4
Molecular Weight: 306.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: OC[C@H]1O[C@@H](CCn2cc(-c3ccccn3)nn2)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C14H18N4O4/c19-8-12-14(21)13(20)11(22-12)4-6-18-7-10(16-17-18)9-3-1-2-5-15-9/h1-3,5,7,11-14,19-21H,4,6,8H2/t11-,12+,13-,14+/m0/s1
Standard InChI Key: NZPUSMPSUMGNLW-RFQIPJPRSA-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: 306.32 | Molecular Weight (Monoisotopic): 306.1328 | AlogP: -0.79 | #Rotatable Bonds: 5 |
| Polar Surface Area: 113.52 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.80 | CX Basic pKa: 0.72 | CX LogP: -0.77 | CX LogD: -0.77 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.66 | Np Likeness Score: -0.27 |
| 1. Goeminne A, McNaughton M, Bal G, Surpateanu G, Van der Veken P, De Prol S, Versées W, Steyaert J, Apers S, Haemers A, Augustyns K.. (2007) 1,2,3-Triazolylalkylribitol derivatives as nucleoside hydrolase inhibitors., 17 (9): [PMID:17317181] [10.1016/j.bmcl.2007.02.017] |
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