Cibachron Blue 3GA

ID: ALA134193

Chembl Id: CHEMBL134193

Cas Number: 29225-66-9

PubChem CID: 172468

Max Phase: Preclinical

Molecular Formula: C29H17ClN7Na3O11S3

Molecular Weight: 774.17

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Cibacron Blue 3Ga | C.I. Reactive Blue 2, trisodium salt|70161-13-6|29225-66-9|trisodium;1-amino-4-[4-[[4-chloro-6-(2-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-3-sulfonatoanilino]-9,10-dioxoanthracene-2-sulfonate|Sodium 1-amino-4-((4-((4-chloro-6-((2-sulfonatophenyl)amino)-1,3,5-triazin-2-yl)amino)-3-sulfonatophenyl)amino)-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate|CHEMBL134193|2-Anthracenesulfonic acid, 1-amino-4-((4-((4-chloro-6-((2-sulfophenyl)amino)-1,3,5-triazin-2-yl)amino)-3-sulfophenShow More⌵

Canonical SMILES:  Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Nc3nc(Cl)nc(Nc4ccccc4S(=O)(=O)[O-])n3)c(S(=O)(=O)[O-])c2)c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+].[Na+]

Standard InChI:  InChI=1S/C29H20ClN7O11S3.3Na/c30-27-35-28(33-16-7-3-4-8-19(16)49(40,41)42)37-29(36-27)34-17-10-9-13(11-20(17)50(43,44)45)32-18-12-21(51(46,47)48)24(31)23-22(18)25(38)14-5-1-2-6-15(14)26(23)39;;;/h1-12,32H,31H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,33,34,35,36,37);;;/q;3*+1/p-3

Standard InChI Key:  KIRKGWILHWJIMS-UHFFFAOYSA-K

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

Calculated Properties

Molecular Weight: 774.17

Molecular Weight (Monoisotopic): 773.0071

AlogP: 3.85

#Rotatable Bonds: 9

Polar Surface Area: 298.03

Molecular Species: ACID

HBA: 15

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 18

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: -4.66

CX Basic pKa: 1.05

CX LogP: -0.75

CX LogD: -1.08

Aromatic Rings: 5

Heavy Atoms: 51

QED Weighted: 0.08

Np Likeness Score: -0.51

References

1. Jacobson KA, Jarvis MF, Williams M..  (2002)  Purine and pyrimidine (P2) receptors as drug targets.,  45  (19): [PMID:12213051] [10.1021/jm020046y]

2. Baqi Y, Hausmann R, Rosefort C, Rettinger J, Schmalzing G, Müller CE..  (2011)  Discovery of potent competitive antagonists and positive modulators of the P2X2 receptor.,  54  (3): [PMID:21207957] [10.1021/jm1012193]

3. Tedaldi L, Wagner GK.  (2014)  Beyond substrate analogues: new inhibitor chemotypes for glycosyltransferases,  5  (8): [10.1039/C4MD00086B]

4. Fiene A, Baqi Y, Malik EM, Newton P, Li W, Lee SY, Hartland EL, Müller CE..  (2016)  Inhibitors for the bacterial ectonucleotidase Lp1NTPDase from Legionella pneumophila.,  24  (18): [PMID:27522579] [10.1016/j.bmc.2016.07.027]

Source

Source(1):

• Scientific Literature