EcoDrugPlus


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

Synonyms

CDP-323

CDP323

Cdp323

Ucb-1184197

Zaurategrast ethyl ester

Status

Molecule Category

Free-form

UNII

9A54BAZ0YA

EPA CompTox

DTXSID30196546


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

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

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

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

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

Resources

Reference

ChEMBL

FDA SRS

PubChem

SureChEMBL

ZINC

EcoDrug+ was developed under the PREMIER 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 EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

UCB-1184197

Structure

Physicochemical Descriptors

Cross References