| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1160753
Max Phase: Preclinical
Molecular Formula: C19H25N8O9P
Molecular Weight: 540.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ccn(C2C[C@@H](O)[C@@H](COP(=O)(O)O[C@@H]3CC(n4cnc5c(N)ncnc54)O[C@@H]3CO)O2)c(=O)n1
Standard InChI: InChI=1S/C19H25N8O9P/c20-13-1-2-26(19(30)25-13)14-3-9(29)12(35-14)6-33-37(31,32)36-10-4-15(34-11(10)5-28)27-8-24-16-17(21)22-7-23-18(16)27/h1-2,7-12,14-15,28-29H,3-6H2,(H,31,32)(H2,20,25,30)(H2,21,22,23)/t9-,10-,11-,12-,14?,15?/m1/s1
Standard InChI Key: QYDPROPQRFNEDI-XMWFHRHZSA-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: 540.43 | Molecular Weight (Monoisotopic): 540.1482 | AlogP: -1.32 | #Rotatable Bonds: 8 |
| Polar Surface Area: 245.21 | Molecular Species: ACID | HBA: 16 | HBD: 5 |
| #RO5 Violations: 2 | HBA (Lipinski): 17 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 1.86 | CX Basic pKa: 4.94 | CX LogP: -4.39 | CX LogD: -4.69 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.21 | Np Likeness Score: 0.99 |
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):