| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4574213
Max Phase: Preclinical
Molecular Formula: C11H14N4O4
Molecular Weight: 266.26
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=c1[nH]ccn2c([C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O)cnc12
Standard InChI: InChI=1S/C11H14N4O4/c16-4-5-8(17)9(18)7(14-5)6-3-13-10-11(19)12-1-2-15(6)10/h1-3,5,7-9,14,16-18H,4H2,(H,12,19)/t5-,7+,8-,9+/m1/s1
Standard InChI Key: BHLSIXAHIXEZQF-JYFAAPFMSA-N
Associated Targets(non-human)
Purine nucleoside phosphorylase 323 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 266.26 | Molecular Weight (Monoisotopic): 266.1015 | AlogP: -2.25 | #Rotatable Bonds: 2 |
| Polar Surface Area: 122.88 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.34 | CX Basic pKa: 7.78 | CX LogP: -2.81 | CX LogD: -3.34 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.42 | Np Likeness Score: 0.60 |
References
| 1. Evans GB, Schramm VL, Tyler PC.. (2018) The transition to magic bullets - transition state analogue drug design., 9 (12): [PMID:30627387] [10.1039/C8MD00372F] |
Source
Source(1):