ID: ALA425996
Chembl Id: CHEMBL425996
PubChem CID: 44425900
Max Phase: Preclinical
Molecular Formula: C15H19N3O4
Molecular Weight: 305.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: OC[C@H]1O[C@@H](CCn2nncc2-c2ccccc2)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C15H19N3O4/c19-9-13-15(21)14(20)12(22-13)6-7-18-11(8-16-17-18)10-4-2-1-3-5-10/h1-5,8,12-15,19-21H,6-7,9H2/t12-,13+,14-,15+/m0/s1
Standard InChI Key: FSMCTFOGJXFARI-LJISPDSOSA-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: 305.33 | Molecular Weight (Monoisotopic): 305.1376 | AlogP: -0.18 | #Rotatable Bonds: 5 |
| Polar Surface Area: 100.63 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.80 | CX Basic pKa: 0.50 | CX LogP: -0.40 | CX LogD: -0.40 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.71 | Np Likeness Score: 0.14 |
| 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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