| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA608749
Max Phase: Preclinical
Molecular Formula: C11H16N5O7P
Molecular Weight: 361.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COP(=O)(O)OC[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C11H16N5O7P/c1-21-24(19,20)22-2-5-7(17)8(18)11(23-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H,19,20)(H2,12,13,14)/t5-,7-,8-,11?/m1/s1
Standard InChI Key: OYQVPLDFZZKUTQ-YNJARDAQSA-N
Associated Targets(non-human)
Alcohol dehydrogenase 205 Activities
Molecule Features
| 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 |
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: 361.25 | Molecular Weight (Monoisotopic): 361.0787 | AlogP: -1.21 | #Rotatable Bonds: 5 |
| Polar Surface Area: 175.07 | Molecular Species: ACID | HBA: 11 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.94 | CX Basic pKa: 3.94 | CX LogP: -3.83 | CX LogD: -4.21 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.47 | Np Likeness Score: 1.21 |
References
| 1. Mundill PH, Fries RW, Woenckhaus C, Plapp BV.. (1981) Sulfonate analogues of adenosine nucleotides as inhibitors of nucleotide-binding enzymes., 24 (4): [PMID:7021832] [10.1021/jm00136a021] |
Source
Source(1):