| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5207991
Max Phase: Preclinical
Molecular Formula: C27H25BrN6O5S
Molecular Weight: 625.51
Associated Items:
Representations
Canonical SMILES: CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCCc4ccc(O)c(O)c4)nc(C#Cc4ccc(Br)s4)nc31)[C@H](O)[C@@H]2O
Standard InChI: InChI=1S/C27H25BrN6O5S/c1-29-26(39)27-11-15(27)21(22(37)23(27)38)34-12-31-20-24(30-9-8-13-2-5-16(35)17(36)10-13)32-19(33-25(20)34)7-4-14-3-6-18(28)40-14/h2-3,5-6,10,12,15,21-23,35-38H,8-9,11H2,1H3,(H,29,39)(H,30,32,33)/t15-,21-,22+,23+,27+/m1/s1
Standard InChI Key: WQKUQCRIBBKPCU-QSNYBYPBSA-N
Associated Targets(Human)
Adenosine A1 receptor 17603 Activities
Adenosine A2a receptor 16305 Activities
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Adenosine A3 receptor 15931 Activities
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Associated Targets(non-human)
Adenosine A3 receptor 257 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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 |
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Properties
| Molecular Weight: 625.51 | Molecular Weight (Monoisotopic): 624.0791 | AlogP: 2.14 | #Rotatable Bonds: 6 |
| Polar Surface Area: 165.65 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 11 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 9.48 | CX Basic pKa: 3.37 | CX LogP: 3.09 | CX LogD: 3.09 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.14 | Np Likeness Score: 0.16 |
References
| 1. Tosh DK, Salmaso V, Campbell RG, Rao H, Bitant A, Pottie E, Stove CP, Liu N, Gavrilova O, Gao ZG, Auchampach JA, Jacobson KA.. (2022) A3 adenosine receptor agonists containing dopamine moieties for enhanced interspecies affinity., 228 [PMID:34844790] [10.1016/j.ejmech.2021.113983] |
Source
Source(1):