ID: ALA2112109
Chembl Id: CHEMBL2112109
Cas Number: 135042-28-3
PubChem CID: 453479
Max Phase: Preclinical
Molecular Formula: C10H14N6O
Molecular Weight: 234.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1ncnc2c1ncn2[C@H]1CN[C@@H](CO)C1
Standard InChI: InChI=1S/C10H14N6O/c11-9-8-10(14-4-13-9)16(5-15-8)7-1-6(3-17)12-2-7/h4-7,12,17H,1-3H2,(H2,11,13,14)/t6-,7-/m1/s1
Standard InChI Key: LIMGOFPYHUEMJW-RNFRBKRXSA-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: 234.26 | Molecular Weight (Monoisotopic): 234.1229 | AlogP: -0.70 | #Rotatable Bonds: 2 |
| Polar Surface Area: 101.88 | Molecular Species: BASE | HBA: 7 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 10.33 | CX LogP: -1.35 | CX LogD: -4.11 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.64 | Np Likeness Score: 0.68 |
| 1. Peterson ML, Vince R.. (1991) Synthesis and biological evaluation of 4-purinylpyrrolidine nucleosides., 34 (9): [PMID:1654429] [10.1021/jm00113a017] |
Source(1):
