EcoDrugPlus


Synonyms	Da-6886
Status
Molecule Category	Free-form
UNII	J6388YJ4YR


InChI Key	AULLTYAISZREAX-UHFFFAOYSA-N
Smiles	COc1cc(N)c(Cl)cc1C(=O)NCC1CCN(CCCn2ccnn2)CC1
InChI	InChI=1S/C19H27ClN6O2/c1-28-18-12-17(21)16(20)11-15(18)19(27)22-13-14-3-8-25(9-4-14)6-2-7-26-10-5-23-24-26/h5,10-12,14H,2-4,6-9,13,21H2,1H3,(H,22,27)

Property Name	Value
Molecular Formula	C19H27ClN6O2
Molecular Weight	406.92
AlogP	2.05
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	98.3
Molecular species	BASE
Aromatic Rings	2.0
Heavy Atoms	28.0

Resources	Reference
CAS NUMBER	1342815-16-0
ChEMBL	CHEMBL3950712
DrugBank	DB12853
FDA SRS	J6388YJ4YR
PubChem	54575171
SureChEMBL	SCHEMBL726214

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 27^th July 2026

DA-6886

Structure

Physicochemical Descriptors

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