Congo Red

ID: ALA429694

Chembl Id: CHEMBL429694

Cas Number: 573-58-0

PubChem CID: 11313

Product Number: C100175

Max Phase: Unknown

Molecular Formula: C32H22N6Na2O6S2

Molecular Weight: 652.71

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Synonyms: C.i. direct red 28 | Congazone sodium | NSC-56651 | NSC-7232 | NSC-75913 | Congo red|573-58-0|DIRECT RED 28|C.I. Direct Red 28|Congo Red 4B|Congazone sodium|Benzo Congo Red|Haemomedical|Haemonorm|Hemorrhagyl|Solucongo|Sugai Congo Red|Atul Congo Red|Vondacel Red CL|Kayaku Congo Red|Mitsui Congo Red|Cotton Red L|Direct Red K|Azocard Red Congo|Congo Red H|Congo Red L|Congo Red M|Congo Red N|Congo Red R|Congo Red W|Congo Red CR|Congo Red WS|Atlantic Congo Red|Cotton Red 4BC|Cotton Red 5B|Erie Congo Show More

Canonical SMILES:  Nc1c(/N=N/c2ccc(-c3ccc(/N=N/c4cc(S(=O)(=O)[O-])c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12.[Na+].[Na+]

Standard InChI:  InChI=1S/C32H24N6O6S2.2Na/c33-31-25-7-3-1-5-23(25)29(45(39,40)41)17-27(31)37-35-21-13-9-19(10-14-21)20-11-15-22(16-12-20)36-38-28-18-30(46(42,43)44)24-6-2-4-8-26(24)32(28)34;;/h1-18H,33-34H2,(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2/b37-35+,38-36+;;

Standard InChI Key:  IQFVPQOLBLOTPF-HKXUKFGYSA-L

Associated Targets(Human)

CHAT Tchem Choline acetylase (63 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GLB1 Tchem Beta-galactosidase (339 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
DHFR Tclin Dihydrofolate reductase (3072 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CTRC Tchem Chymotrypsin C (381 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
APP Tclin Amyloid-beta A4 protein (8510 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ACHE Tclin Acetylcholinesterase (18204 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
BCHE Tclin Butyrylcholinesterase (7174 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ENPP2 Tchem Autotaxin (2645 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ENPP7 Tbio Ectonucleotide pyrophosphatase/phosphodiesterase family member 7 (69 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ENPP6 Tbio Ectonucleotide pyrophosphatase/phosphodiesterase family member 6 (69 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PHLPP2 Tbio PH domain leucine-rich repeat-containing protein phosphatase 2 (32 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SLC7A11 Tchem Cystine/glutamate transporter (150 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Alpha-chymotrypsin (819 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ampC Beta-lactamase (730 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ampC Beta-lactamase AmpC (62480 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
DHFR Dihydrofolate reductase (392 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Nakaseomyces glabratus (9108 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ache Acetylcholinesterase (12221 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ampC AmpC (52 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PC-12 (7051 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SUP35 Eukaryotic peptide chain release factor GTP-binding subunit (44 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
BCHE Cholinesterase (8742 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Candida albicans (78123 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: YesAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 652.71Molecular Weight (Monoisotopic): 652.1199AlogP: 8.15#Rotatable Bonds: 7
Polar Surface Area: 210.22Molecular Species: ACIDHBA: 10HBD: 4
#RO5 Violations: 2HBA (Lipinski): 12HBD (Lipinski): 6#RO5 Violations (Lipinski): 4
CX Acidic pKa: -4.14CX Basic pKa: 0.45CX LogP: 3.57CX LogD: 2.36
Aromatic Rings: 6Heavy Atoms: 46QED Weighted: 0.07Np Likeness Score: -0.24

References

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