| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA55196
Max Phase: Preclinical
Molecular Formula: C30H36F3N7O7S
Molecular Weight: 581.70
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCNC(=O)C(N)Cc4cccs4)cc3)[nH]c2n(CCC)c1=O.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C28H35N7O5S.C2HF3O2/c1-3-13-34-25-23(27(38)35(14-4-2)28(34)39)32-24(33-25)18-7-9-19(10-8-18)40-17-22(36)30-11-12-31-26(37)21(29)16-20-6-5-15-41-20;3-2(4,5)1(6)7/h5-10,15,21H,3-4,11-14,16-17,29H2,1-2H3,(H,30,36)(H,31,37)(H,32,33);(H,6,7)
Standard InChI Key: JNKZPJADPBZLKP-UHFFFAOYSA-N
Associated Targets(non-human)
Adenosine receptors; A1 & A2 886 Activities
Adenosine A2 receptor 1828 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: 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 |
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Properties
| Molecular Weight: 581.70 | Molecular Weight (Monoisotopic): 581.2420 | AlogP: 1.62 | #Rotatable Bonds: 14 |
| Polar Surface Area: 166.13 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.75 | CX Basic pKa: 8.10 | CX LogP: 1.39 | CX LogD: 1.26 |
| Aromatic Rings: 4 | Heavy Atoms: 41 | QED Weighted: 0.16 | Np Likeness Score: -1.31 |
References
| 1. Jacobson KA, Kiriasis L, Barone S, Bradbury BJ, Kammula U, Campagne JM, Secunda S, Daly JW, Neumeyer JL, Pfleiderer W.. (1989) Sulfur-containing 1,3-dialkylxanthine derivatives as selective antagonists at A1-adenosine receptors., 32 (8): [PMID:2754711] [10.1021/jm00128a031] |
Source
Source(1):