EcoDrugPlus


Synonyms	CP-609,754 Cp-609,754 Cp-609754 LNK-754 Lnk-754 OSI-754
Status
Molecule Category	Free-form
UNII	L0S47W9GPY
EPA CompTox	DTXSID40152294


InChI Key	JAHDAIPFBPPQHQ-GDLZYMKVSA-N
Smiles	C#Cc1cccc(-c2cc(=O)n(C)c3ccc([C@](O)(c4ccc(Cl)cc4)c4cncn4C)cc23)c1
InChI	InChI=1S/C29H22ClN3O2/c1-4-19-6-5-7-20(14-19)24-16-28(34)33(3)26-13-10-22(15-25(24)26)29(35,27-17-31-18-32(27)2)21-8-11-23(30)12-9-21/h1,5-18,35H,2-3H3/t29-/m1/s1

Property Name	Value
Molecular Formula	C29H22ClN3O2
Molecular Weight	479.97
AlogP	4.86
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	60.05
Molecular species	NEUTRAL
Aromatic Rings	5.0
Heavy Atoms	35.0

Resources	Reference
ChEMBL	CHEMBL4297367
DrugBank	DB12640
FDA SRS	L0S47W9GPY
PubChem	46208720
SureChEMBL	SCHEMBL4277842

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

CP-609754

Structure

Physicochemical Descriptors

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