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ID: ALA212416
Max Phase: Preclinical
Molecular Formula: C28H30N6O4S
Molecular Weight: 546.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)N4CCN(Cc5ccc(C#N)cc5)CC4)cc3)cc2n(C)c1=O
Standard InChI: InChI=1S/C28H30N6O4S/c1-3-12-34-27(35)26-25(31(2)28(34)36)17-24(30-26)22-8-10-23(11-9-22)39(37,38)33-15-13-32(14-16-33)19-21-6-4-20(18-29)5-7-21/h4-11,17,30H,3,12-16,19H2,1-2H3
Standard InChI Key: WYMLQAIFZKYEIC-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: 546.65 | Molecular Weight (Monoisotopic): 546.2049 | AlogP: 2.48 | #Rotatable Bonds: 7 |
| Polar Surface Area: 124.20 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.42 | CX Basic pKa: 5.60 | CX LogP: 2.76 | CX LogD: 2.75 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.38 | Np Likeness Score: -1.67 |
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):