| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA610809
Max Phase: Preclinical
Molecular Formula: C17H17Cl2N5O4
Molecular Weight: 426.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OC[C@H]1OC(n2cnc3c(NCc4ccc(Cl)c(Cl)c4)ncnc32)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C17H17Cl2N5O4/c18-9-2-1-8(3-10(9)19)4-20-15-12-16(22-6-21-15)24(7-23-12)17-14(27)13(26)11(5-25)28-17/h1-3,6-7,11,13-14,17,25-27H,4-5H2,(H,20,21,22)/t11-,13-,14-,17?/m1/s1
Standard InChI Key: YTGJDPGPAIIYQO-IKYDMHQPSA-N
Associated Targets(Human)
Adenosine A2 receptor 1064 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: 426.26 | Molecular Weight (Monoisotopic): 425.0658 | AlogP: 1.36 | #Rotatable Bonds: 5 |
| Polar Surface Area: 125.55 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.45 | CX Basic pKa: 3.72 | CX LogP: 1.14 | CX LogD: 1.14 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.48 | Np Likeness Score: 0.13 |
References
| 1. Kusachi S, Thompson RD, Yamada N, Daly DT, Olsson RA.. (1986) Dog coronary artery adenosine receptor: structure of the N6-aryl subregion., 29 (6): [PMID:3012086] [10.1021/jm00156a016] |
Source
Source(1):