| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4593967
Max Phase: Preclinical
Molecular Formula: C11H13IN4O4
Molecular Weight: 392.15
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1nc2c([C@@H]3O[C@H](CI)[C@@H](O)[C@H]3O)c[nH]c2c(=O)[nH]1
Standard InChI: InChI=1S/C11H13IN4O4/c12-1-4-7(17)8(18)9(20-4)3-2-14-6-5(3)15-11(13)16-10(6)19/h2,4,7-9,14,17-18H,1H2,(H3,13,15,16,19)/t4-,7-,8-,9+/m1/s1
Standard InChI Key: RVLXYPCRGBGJNP-GXTPVXIHSA-N
Associated Targets(Human)
Purine nucleoside phosphorylase 774 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: 392.15 | Molecular Weight (Monoisotopic): 391.9982 | AlogP: -0.57 | #Rotatable Bonds: 2 |
| Polar Surface Area: 137.25 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.00 | CX Basic pKa: 4.77 | CX LogP: -0.82 | CX LogD: -0.82 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.34 | Np Likeness Score: 1.10 |
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):