[[1-HYDROXY-6-[[[[5-HYDROXY-6-[(2-METHYL-4-SULPHOPHENYL)AZO]-7-SULPHO-2-NAPHTHYL]AMINO]CARBONYL]AMINO]-3-SULPHO-2-NAPHTHYL]AZO]BENZOIC ACID


Keyword(s):	Human Metabolites
Molecule Category	Free-form


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	UXWUSTFFYUGNTP-UHFFFAOYSA-N
Smiles	O=C(O)C=1C=CC=CC1N=NC=2C(O)=C3C=CC(=CC3=CC2S(=O)(=O)O)NC(=O)NC=4C=CC5=C(O)C(N=NC6=CC=C(C=C6C)S(=O)(=O)O)=C(C=C5C4)S(=O)(=O)O
InChI	InChI=1/C35H26N6O14S3/c1-17-12-22(56(47,48)49)8-11-26(17)38-40-30-28(57(50,51)52)15-18-13-20(6-9-23(18)32(30)42)36-35(46)37-21-7-10-24-19(14-21)16-29(58(53,54)55)31(33(24)43)41-39-27-5-3-2-4-25(27)34(44)45/h2-16,42-43H,1H3,(H,44,45)(H2,36,37,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C35H26N6O14S3
Molecular Weight	850.07
AlogP	7.63
Hydrogen Bond Acceptor	14.0
Hydrogen Bond Donor	8.0
Number of Rotational Bond	10.0
Polar Surface Area	331.44
Molecular species	None
Aromatic Rings	6.0
Heavy Atoms	58.0

Cross References

Resources	Reference
CAS NUMBER	47897-90-5
NORMAN SUSDAT
PubChem	3016465

CONTENTS


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).