| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1160748
Max Phase: Preclinical
Molecular Formula: C18H25N6O10P
Molecular Weight: 516.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ccn(C2C[C@@H](OP(=O)(O)OC[C@H]3OC[C@H](n4ccc(N)nc4=O)[C@H]3O)[C@@H](CO)O2)c(=O)n1
Standard InChI: InChI=1S/C18H25N6O10P/c19-13-1-3-23(17(27)21-13)9-7-31-12(16(9)26)8-32-35(29,30)34-10-5-15(33-11(10)6-25)24-4-2-14(20)22-18(24)28/h1-4,9-12,15-16,25-26H,5-8H2,(H,29,30)(H2,19,21,27)(H2,20,22,28)/t9-,10+,11+,12+,15?,16+/m0/s1
Standard InChI Key: WQSBAUFBGLBXDR-UFQINKISSA-N
Associated Targets(non-human)
Phosphodiesterase 2A 55 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: 516.40 | Molecular Weight (Monoisotopic): 516.1370 | AlogP: -2.25 | #Rotatable Bonds: 8 |
| Polar Surface Area: 236.50 | Molecular Species: ACID | HBA: 15 | HBD: 5 |
| #RO5 Violations: 2 | HBA (Lipinski): 16 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 1.86 | CX Basic pKa: | CX LogP: -3.56 | CX LogD: -5.93 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.23 | Np Likeness Score: 1.07 |
References
| 1. Nair V, Pal S.. (2004) Resistance towards exonucleases of dinucleotides with stereochemically altered internucleotide phosphate bonds., 14 (1): [PMID:14684345] [10.1016/j.bmcl.2003.07.034] |
Source
Source(1):