EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	UII7156WLU
EPA CompTox	DTXSID4047252

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

UII7156WLU

EPA CompTox

DTXSID4047252


InChI Key	GVDRRZOORHCTAN-MJUUVYJYSA-N
Smiles	C1C(C(CN1C(=O)C(C(CC2=CC=CC=C2)NC(=O)C3=CC4=C(N3)C=CC(=C4)Cl)O)O)O
InChI	InChI=1S/C23H24ClN3O5/c24-15-6-7-16-14(9-15)10-18(25-16)22(31)26-17(8-13-4-2-1-3-5-13)21(30)23(32)27-11-19(28)20(29)12-27/h1-7,9-10,17,19-21,25,28-30H,8,11-12H2,(H,26,31)/t17-,19-,20+,21+/m0/s1

InChI Key

GVDRRZOORHCTAN-MJUUVYJYSA-N

Smiles

C1C(C(CN1C(=O)C(C(CC2=CC=CC=C2)NC(=O)C3=CC4=C(N3)C=CC(=C4)Cl)O)O)O

InChI

InChI=1S/C23H24ClN3O5/c24-15-6-7-16-14(9-15)10-18(25-16)22(31)26-17(8-13-4-2-1-3-5-13)21(30)23(32)27-11-19(28)20(29)12-27/h1-7,9-10,17,19-21,25,28-30H,8,11-12H2,(H,26,31)/t17-,19-,20+,21+/m0/s1

Property Name	Value
Molecular Formula	C23H24Cl1N3O5
Molecular Weight	457.14
AlogP	1.66
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	6.0
Polar Surface Area	129.38
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C23H24Cl1N3O5

Molecular Weight

457.14

AlogP

1.66

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

6.0

Polar Surface Area

129.38

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	186392-65-4
NORMAN SUSDAT
FDA SRS	UII7156WLU
PubChem	6451325
ChemSpider	4953797.0

Resources

Reference

CAS NUMBER

186392-65-4

NORMAN SUSDAT

FDA SRS

UII7156WLU

PubChem

6451325

ChemSpider

4953797.0

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, 3 November 2025

INGLIFORIB

Structure

Physicochemical Descriptors

Cross References