| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2413239
Max Phase: Preclinical
Molecular Formula: C48H51N9O12S
Molecular Weight: 978.05
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCN1C(=O)C2NC(c3ccc(OCC(=O)NCCNC(=O)NCC(=O)NCC(=O)NCC(=S)c4ccc(C5c6ccc(O)cc6OC6=CC(=O)C=CC65)c(C(=O)O)c4)cc3)=NC2N(CCC)C1=O
Standard InChI: InChI=1S/C48H51N9O12S/c1-3-17-56-44-42(45(63)57(18-4-2)48(56)67)54-43(55-44)26-5-10-30(11-6-26)68-25-40(62)49-15-16-50-47(66)53-24-39(61)52-23-38(60)51-22-37(70)27-7-12-31(34(19-27)46(64)65)41-32-13-8-28(58)20-35(32)69-36-21-29(59)9-14-33(36)41/h5-14,19-21,32,41-42,44,59H,3-4,15-18,22-25H2,1-2H3,(H,49,62)(H,51,60)(H,52,61)(H,54,55)(H,64,65)(H2,50,53,66)
Standard InChI Key: HDSSAWNNGHWUGV-UHFFFAOYSA-N
Associated Targets(non-human)
Adenosine A1 receptor 1027 Activities
Adenosine A1 receptor 6163 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: 978.05 | Molecular Weight (Monoisotopic): 977.3378 | AlogP: 1.83 | #Rotatable Bonds: 20 |
| Polar Surface Area: 286.50 | Molecular Species: ACID | HBA: 14 | HBD: 8 |
| #RO5 Violations: 3 | HBA (Lipinski): 21 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 2.50 | CX Basic pKa: 4.71 | CX LogP: -0.08 | CX LogD: -4.27 |
| Aromatic Rings: 3 | Heavy Atoms: 70 | QED Weighted: 0.05 | Np Likeness Score: -0.31 |
References
| 1. Kozma E, Jayasekara PS, Squarcialupi L, Paoletta S, Moro S, Federico S, Spalluto G, Jacobson KA.. (2013) Fluorescent ligands for adenosine receptors., 23 (1): [PMID:23200243] [10.1016/j.bmcl.2012.10.112] |
Source
Source(1):