| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4851444
Max Phase: Preclinical
Molecular Formula: C30H26N2O4S
Molecular Weight: 510.62
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cc2cc(S(=O)(=O)N(Cc3ccccc3)Cc3ccccc3)ccc2n1Cc1ccccc1
Standard InChI: InChI=1S/C30H26N2O4S/c33-30(34)29-19-26-18-27(16-17-28(26)32(29)22-25-14-8-3-9-15-25)37(35,36)31(20-23-10-4-1-5-11-23)21-24-12-6-2-7-13-24/h1-19H,20-22H2,(H,33,34)
Standard InChI Key: OWTUOPCNNHADFX-UHFFFAOYSA-N
Associated Targets(Human)
P2X purinoceptor 7 5534 Activities
Gap junction beta-1 protein 5 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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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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: 510.62 | Molecular Weight (Monoisotopic): 510.1613 | AlogP: 5.78 | #Rotatable Bonds: 9 |
| Polar Surface Area: 79.61 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.36 | CX Basic pKa: | CX LogP: 6.10 | CX LogD: 2.69 |
| Aromatic Rings: 5 | Heavy Atoms: 37 | QED Weighted: 0.27 | Np Likeness Score: -1.22 |
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):