EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7ZNX9ET039

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7ZNX9ET039


InChI Key	ICQFGAKVDMAKCK-UHFFFAOYSA-N
Smiles	CC1CC(=O)NN=C1c2ccc(NCC(C)(C)NCC(O)COc3cc(Cl)ccc3C#N)cc2
InChI	InChI=1S/C25H30ClN5O3/c1-16-10-23(33)30-31-24(16)17-5-8-20(9-6-17)28-15-25(2,3)29-13-21(32)14-34-22-11-19(26)7-4-18(22)12-27/h4-9,11,16,21,24,28-29,32H,10,13-15H2,1-3H3

InChI Key

ICQFGAKVDMAKCK-UHFFFAOYSA-N

Smiles

CC1CC(=O)NN=C1c2ccc(NCC(C)(C)NCC(O)COc3cc(Cl)ccc3C#N)cc2

InChI

InChI=1S/C25H30ClN5O3/c1-16-10-23(33)30-31-24(16)17-5-8-20(9-6-17)28-15-25(2,3)29-13-21(32)14-34-22-11-19(26)7-4-18(22)12-27/h4-9,11,16,21,24,28-29,32H,10,13-15H2,1-3H3

Property Name	Value
Molecular Formula	C25H30Cl1N5O3
Molecular Weight	483.2
AlogP	4.49
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	10.0
Polar Surface Area	119.1
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C25H30Cl1N5O3

Molecular Weight

483.2

AlogP

4.49

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

10.0

Polar Surface Area

119.1

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	114856-44-9
NORMAN SUSDAT
FDA SRS	7ZNX9ET039

Resources

Reference

CAS NUMBER

114856-44-9

NORMAN SUSDAT

FDA SRS

7ZNX9ET039

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

OBERADILOL

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