| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3351026
Max Phase: Preclinical
Molecular Formula: C18H19N6Na2O8PS2
Molecular Weight: 544.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(SCCc2ccc([N+](=O)[O-])cc2)nc2c1ncn2[C@@H]1O[C@H](COP([O-])([O-])=S)[C@@H](O)[C@H]1O.[Na+].[Na+]
Standard InChI: InChI=1S/C18H21N6O8PS2.2Na/c19-15-12-16(22-18(21-15)35-6-5-9-1-3-10(4-2-9)24(27)28)23(8-20-12)17-14(26)13(25)11(32-17)7-31-33(29,30)34;;/h1-4,8,11,13-14,17,25-26H,5-7H2,(H2,19,21,22)(H2,29,30,34);;/q;2*+1/p-2/t11-,13-,14-,17-;;/m1../s1
Standard InChI Key: HFXOOUIFEYBRMQ-CXKSGAPPSA-L
Associated Targets(non-human)
P2Y purinoceptor 1 470 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: 544.51 | Molecular Weight (Monoisotopic): 544.0600 | AlogP: 0.50 | #Rotatable Bonds: 9 |
| Polar Surface Area: 212.14 | Molecular Species: ACID | HBA: 13 | HBD: 5 |
| #RO5 Violations: 2 | HBA (Lipinski): 14 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 1.62 | CX Basic pKa: 4.99 | CX LogP: -1.01 | CX LogD: -1.88 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.08 | Np Likeness Score: -0.07 |
References
| 1. Fischer B, Chulkin A, Boyer JL, Harden KT, Gendron FP, Beaudoin AR, Chapal J, Hillaire-Buys D, Petit P.. (1999) 2-thioether 5'-O-(1-thiotriphosphate)adenosine derivatives as new insulin secretagogues acting through P2Y-Receptors., 42 (18): [PMID:10479295] [10.1021/jm990158y] |
Source
Source(1):