ID: ALA2051967
Chembl Id: CHEMBL2051967
PubChem CID: 490444
Max Phase: Preclinical
Molecular Formula: C11H14N4O3
Molecular Weight: 250.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1ncnc2c1ccn2[C@@H]1C[C@H](O)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C11H14N4O3/c12-10-5-1-2-15(11(5)14-4-13-10)6-3-7(16)9(18)8(6)17/h1-2,4,6-9,16-18H,3H2,(H2,12,13,14)/t6-,7+,8+,9-/m1/s1
Standard InChI Key: DEXGSOQQTISOEO-RYPBNFRJSA-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: 250.26 | Molecular Weight (Monoisotopic): 250.1066 | AlogP: -0.96 | #Rotatable Bonds: 1 |
| Polar Surface Area: 117.42 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.95 | CX Basic pKa: 6.23 | CX LogP: -1.44 | CX LogD: -1.47 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.52 | Np Likeness Score: 0.75 |
| 1. Seley KL, Schneller SW, Rattendi D, Bacchi CJ.. (1997) (+)-7-Deaza-5'-noraristeromycin as an anti-trypanosomal agent., 40 (4): [PMID:9046353] [10.1021/jm9605039] |
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