| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA610440
Max Phase: Preclinical
Molecular Formula: C33H41IN10O6
Molecular Weight: 800.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(NCCc4ccc(CCC(=O)NCCNC(=O)Cc5ccc(N)c(I)c5)cc4)nc32)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C33H41IN10O6/c1-2-37-31(49)28-26(47)27(48)32(50-28)44-17-41-25-29(36)42-33(43-30(25)44)40-12-11-19-5-3-18(4-6-19)8-10-23(45)38-13-14-39-24(46)16-20-7-9-22(35)21(34)15-20/h3-7,9,15,17,26-28,32,47-48H,2,8,10-14,16,35H2,1H3,(H,37,49)(H,38,45)(H,39,46)(H3,36,40,42,43)/t26-,27+,28-,32?/m0/s1
Standard InChI Key: KLYNHNRDBNYXCB-MQFZPSJKSA-N
Associated Targets(non-human)
Adenosine A2 receptor 1828 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: 800.66 | Molecular Weight (Monoisotopic): 800.2255 | AlogP: 0.41 | #Rotatable Bonds: 15 |
| Polar Surface Area: 244.66 | Molecular Species: NEUTRAL | HBA: 13 | HBD: 8 |
| #RO5 Violations: 3 | HBA (Lipinski): 16 | HBD (Lipinski): 10 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.39 | CX Basic pKa: 6.61 | CX LogP: 0.62 | CX LogD: 0.62 |
| Aromatic Rings: 4 | Heavy Atoms: 50 | QED Weighted: 0.05 | Np Likeness Score: -0.26 |
References
| 1. Jacobson KA, van Galen PJ, Williams M.. (1992) Adenosine receptors: pharmacology, structure-activity relationships, and therapeutic potential., 35 (3): [PMID:1738138] [10.1021/jm00081a001] |
Source
Source(1):