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ID: ALA437309
Max Phase: Preclinical
Molecular Formula: C25H26BrN5O4S
Molecular Weight: 572.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)N4CCN(Cc5ccc(Br)cc5)CC4)cc3)cc2n(C)c1=O
Standard InChI: InChI=1S/C25H26BrN5O4S/c1-28-22-15-21(27-23(22)24(32)29(2)25(28)33)18-5-9-20(10-6-18)36(34,35)31-13-11-30(12-14-31)16-17-3-7-19(26)8-4-17/h3-10,15,27H,11-14,16H2,1-2H3
Standard InChI Key: WVCKPHZTZFNJBQ-UHFFFAOYSA-N
Associated Targets(Human)
Adenosine receptors; A2b & A3 335 Activities
Adenosine receptors; A1 & A2b 259 Activities
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Adenosine A3 receptor 15931 Activities
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Adenosine A1 receptor 17603 Activities
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Adenosine A2b receptor 7672 Activities
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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 |
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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: 572.49 | Molecular Weight (Monoisotopic): 571.0889 | AlogP: 2.50 | #Rotatable Bonds: 5 |
| Polar Surface Area: 100.41 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.43 | CX Basic pKa: 4.95 | CX LogP: 2.80 | CX LogD: 2.79 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.40 | Np Likeness Score: -1.43 |
References
| 1. Esteve C, Nueda A, Díaz JL, Beleta J, Cárdenas A, Lozoya E, Cadavid MI, Loza MI, Ryder H, Vidal B.. (2006) New pyrrolopyrimidin-6-yl benzenesulfonamides: potent A2B adenosine receptor antagonists., 16 (14): [PMID:16697192] [10.1016/j.bmcl.2006.04.074] |
Source
Source(1):