UCB-1184197


Synonyms	CDP-323 CDP323 Cdp323 Ucb-1184197 Zaurategrast ethyl ester
Status
Molecule Category	UNKNOWN
UNII	9A54BAZ0YA
EPA CompTox	DTXSID30196546


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

Structure


InChI Key	QCYAXXZCQKMTMO-QFIPXVFZSA-N
Smiles	CCOC(=O)[C@H](Cc1ccc(Nc2nccc3ccncc23)cc1)NC1=C(Br)C(=O)C12CCCCC2
InChI	InChI=1S/C28H29BrN4O3/c1-2-36-27(35)22(33-24-23(29)25(34)28(24)12-4-3-5-13-28)16-18-6-8-20(9-7-18)32-26-21-17-30-14-10-19(21)11-15-31-26/h6-11,14-15,17,22,33H,2-5,12-13,16H2,1H3,(H,31,32)/t22-/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C28H29BrN4O3
Molecular Weight	549.47
AlogP	5.58
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	93.21
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	36.0

Cross References

Resources	Reference
ChEMBL	CHEMBL4297363
FDA SRS	9A54BAZ0YA
PubChem	23394557
SureChEMBL	SCHEMBL3833843
ZINC	ZINC000100454833

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).