ID: ALA1162259
Chembl Id: CHEMBL1162259
PubChem CID: 44564380
Max Phase: Preclinical
Molecular Formula: C9H14N3O8P
Molecular Weight: 323.20
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1c(C=O)ncn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C9H14N3O8P/c10-8-4(1-13)11-3-12(8)9-7(15)6(14)5(20-9)2-19-21(16,17)18/h1,3,5-7,9,14-15H,2,10H2,(H2,16,17,18)/t5-,6-,7-,9-/m1/s1
Standard InChI Key: FKKKYMHYWVEGBL-JXOAFFINSA-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: 323.20 | Molecular Weight (Monoisotopic): 323.0519 | AlogP: -1.99 | #Rotatable Bonds: 5 |
| Polar Surface Area: 177.36 | Molecular Species: ACID | HBA: 9 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 11 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 1.22 | CX Basic pKa: 5.85 | CX LogP: -3.76 | CX LogD: -5.05 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.30 | Np Likeness Score: 1.34 |
| 1. Firestine SM, Wu W, Youn H, Davisson VJ.. (2009) Interrogating the mechanism of a tight binding inhibitor of AIR carboxylase., 17 (2): [PMID:19095456] [10.1016/j.bmc.2008.11.057] |
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