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ID: ALA4847247
Max Phase: Preclinical
Molecular Formula: C25H20N2O8S
Molecular Weight: 508.51
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc(CNS(=O)(=O)c2ccc3c(c2)cc(C(=O)O)n3Cc2ccc(C(=O)O)cc2)cc1
Standard InChI: InChI=1S/C25H20N2O8S/c28-23(29)17-5-1-15(2-6-17)13-26-36(34,35)20-9-10-21-19(11-20)12-22(25(32)33)27(21)14-16-3-7-18(8-4-16)24(30)31/h1-12,26H,13-14H2,(H,28,29)(H,30,31)(H,32,33)
Standard InChI Key: RPBANDVIGKANIW-UHFFFAOYSA-N
Associated Targets(Human)
P2X purinoceptor 7 5534 Activities
Gap junction beta-1 protein 5 Activities
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Associated Targets(non-human)
Pannexin-1 37 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Mus musculus 284745 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 508.51 | Molecular Weight (Monoisotopic): 508.0940 | AlogP: 3.26 | #Rotatable Bonds: 9 |
| Polar Surface Area: 163.00 | Molecular Species: ACID | HBA: 6 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.23 | CX Basic pKa: | CX LogP: 3.47 | CX LogD: -6.12 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.27 | Np Likeness Score: -1.18 |
References
| 1. Crocetti L, Guerrini G, Puglioli S, Giovannoni MP, Di Cesare Mannelli L, Lucarini E, Ghelardini C, Wang J, Dahl G.. (2021) Design and synthesis of the first indole-based blockers of Panx-1 channel., 223 [PMID:34174741] [10.1016/j.ejmech.2021.113650] |
Source
Source(1):