EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	197HL4EZCC

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

197HL4EZCC


InChI Key	ZGUPMFYFHHSNFK-UHFFFAOYSA-N
Smiles	[H+].[H+].[Cl-].[Cl-].CC1=C(CCN2CCC(CC2)=C(c3ccc(F)cc3)c4ccc(F)cc4)C(=O)N5C=CC=CC5=N1
InChI	InChI=1S/C29H27F2N3O/c1-20-26(29(35)34-16-3-2-4-27(34)32-20)15-19-33-17-13-23(14-18-33)28(21-5-9-24(30)10-6-21)22-7-11-25(31)12-8-22/h2-12,16H,13-15,17-19H2,1H3

InChI Key

ZGUPMFYFHHSNFK-UHFFFAOYSA-N

Smiles

[H+].[H+].[Cl-].[Cl-].CC1=C(CCN2CCC(CC2)=C(c3ccc(F)cc3)c4ccc(F)cc4)C(=O)N5C=CC=CC5=N1

InChI

InChI=1S/C29H27F2N3O/c1-20-26(29(35)34-16-3-2-4-27(34)32-20)15-19-33-17-13-23(14-18-33)28(21-5-9-24(30)10-6-21)22-7-11-25(31)12-8-22/h2-12,16H,13-15,17-19H2,1H3

Property Name	Value
Molecular Formula	C29H27F2N3O1
Molecular Weight	471.21
AlogP	5.42
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	5.0
Polar Surface Area	37.61
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C29H27F2N3O1

Molecular Weight

471.21

AlogP

5.42

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

5.0

Polar Surface Area

37.61

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	87729-89-3
NORMAN SUSDAT
FDA SRS	197HL4EZCC

Resources

Reference

CAS NUMBER

87729-89-3

NORMAN SUSDAT

FDA SRS

197HL4EZCC

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

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