| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4855581
Max Phase: Preclinical
Molecular Formula: C31H26N2O6S
Molecular Weight: 554.62
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc(Cn2c(C(=O)O)cc3cc(S(=O)(=O)N(Cc4ccccc4)Cc4ccccc4)ccc32)cc1
Standard InChI: InChI=1S/C31H26N2O6S/c34-30(35)25-13-11-24(12-14-25)21-33-28-16-15-27(17-26(28)18-29(33)31(36)37)40(38,39)32(19-22-7-3-1-4-8-22)20-23-9-5-2-6-10-23/h1-18H,19-21H2,(H,34,35)(H,36,37)
Standard InChI Key: PZDIXFXKVDTFJW-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: 554.62 | Molecular Weight (Monoisotopic): 554.1512 | AlogP: 5.48 | #Rotatable Bonds: 10 |
| Polar Surface Area: 116.91 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.30 | CX Basic pKa: | CX LogP: 5.76 | CX LogD: -0.71 |
| Aromatic Rings: 5 | Heavy Atoms: 40 | QED Weighted: 0.24 | 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):