| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA64108
Max Phase: Preclinical
Molecular Formula: C21H24N4OS
Molecular Weight: 380.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC1CCCCN1C(=O)/C=C/c1c(-c2ccccc2)nc2sc(C)nn12
Standard InChI: InChI=1S/C21H24N4OS/c1-3-17-11-7-8-14-24(17)19(26)13-12-18-20(16-9-5-4-6-10-16)22-21-25(18)23-15(2)27-21/h4-6,9-10,12-13,17H,3,7-8,11,14H2,1-2H3/b13-12+
Standard InChI Key: MAHZBQKDIVMHII-OUKQBFOZSA-N
Associated Targets(Human)
Adenosine A2 receptor 1064 Activities
Associated Targets(non-human)
Rattus norvegicus 775804 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Adenosine A1 receptor 6163 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Adenosine A2 receptor 1828 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Adenosine A1 receptor 540 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 380.52 | Molecular Weight (Monoisotopic): 380.1671 | AlogP: 4.57 | #Rotatable Bonds: 4 |
| Polar Surface Area: 50.50 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.73 | CX LogP: 4.45 | CX LogD: 4.45 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.62 | Np Likeness Score: -1.45 |
References
| 1. Akahane A, Katayama H, Mitsunaga T, Kita Y, Kusunoki T, Terai T, Yoshida K, Shiokawa Y. (1996) Discovery of FK453, a novel non-xanthine adenosine A1 receptor antagonist, 6 (17): [10.1016/0960-894X(96)00368-X] |
Source
Source(1):