ID: ALA4173394
Max Phase: Approved
First Approval: 2019
Molecular Formula: C47H48N3NaO7S2
Molecular Weight: 832.06
Molecule Type: Small molecule
Associated Items:
Synonyms (5): Bbg-250 | C.i. acid blue 90 | Coomassie blue g 250 | Coomassie blue g-250 | NSC-328382
Synonyms from Alternative Forms(5):
Canonical SMILES: CCOc1ccc(Nc2ccc(/C(=C3/C=C/C(=[N+](/CC)Cc4cccc(S(=O)(=O)[O-])c4)C=C3C)c3ccc(N(CC)Cc4cccc(S(=O)(=O)[O-])c4)cc3C)cc2)cc1.[Na+]
Standard InChI: InChI=1S/C47H49N3O7S2.Na/c1-6-49(31-35-11-9-13-43(29-35)58(51,52)53)40-21-25-45(33(4)27-40)47(37-15-17-38(18-16-37)48-39-19-23-42(24-20-39)57-8-3)46-26-22-41(28-34(46)5)50(7-2)32-36-12-10-14-44(30-36)59(54,55)56;/h9-30H,6-8,31-32H2,1-5H3,(H2,51,52,53,54,55,56);/q;+1/p-1
Standard InChI Key: RWVGQQGBQSJDQV-UHFFFAOYSA-M
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: Yes | First In Class: No | Black Box: No |
| Chirality: Yes | Availability: Yes | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 832.06 | Molecular Weight (Monoisotopic): 831.3012 | AlogP: 9.31 | #Rotatable Bonds: 15 |
| Polar Surface Area: 139.08 | Molecular Species: ACID | HBA: 8 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: -2.26 | CX Basic pKa: 3.73 | CX LogP: 5.64 | CX LogD: 5.86 |
| Aromatic Rings: 5 | Heavy Atoms: 59 | QED Weighted: 0.08 | Np Likeness Score: -0.69 |
| 1. Gonzaga DTG, Ferreira LBG, Moreira Maramaldo Costa TE, von Ranke NL, Anastácio Furtado Pacheco P, Sposito Simões AP, Arruda JC, Dantas LP, de Freitas HR, de Melo Reis RA, Penido C, Bello ML, Castro HC, Rodrigues CR, Ferreira VF, Faria RX, da Silva FC.. (2017) 1-Aryl-1H- and 2-aryl-2H-1,2,3-triazole derivatives blockade P2X7 receptor in vitro and inflammatory response in vivo., 139 [PMID:28858765] [10.1016/j.ejmech.2017.08.034] |
| 2. Faria RX, Oliveira FH, Salles JP, Oliveira AS, von Ranke NL, Bello ML, Rodrigues CR, Castro HC, Louvis AR, Martins DL, Ferreira VF.. (2018) 1,4-Naphthoquinones potently inhibiting P2X7 receptor activity., 143 [PMID:29133043] [10.1016/j.ejmech.2017.10.033] |
| 3. Ahsan N, Siddique IA, Gupta S, Surolia A.. (2018) A routinely used protein staining dye acts as an inhibitor of wild type and mutant alpha-synuclein aggregation and modulator of neurotoxicity., 143 [PMID:29150334] [10.1016/j.ejmech.2017.10.002] |
| 4. Pacheco PAF, Galvão RMS, Faria AFM, Von Ranke NL, Rangel MS, Ribeiro TM, Bello ML, Rodrigues CR, Ferreira VF, da Rocha DR, Faria RX.. (2019) 8-Hydroxy-2-(1H-1,2,3-triazol-1-yl)-1,4-naphtoquinone derivatives inhibited P2X7 Receptor-Induced dye uptake into murine Macrophages., 27 (8): [PMID:30528164] [10.1016/j.bmc.2018.11.036] |
| 5. Unpublished dataset, |
Source(2):
