EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5Q9O54P0H7

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5Q9O54P0H7


InChI Key	AXUZQJFHDNNPFG-UXBLZVDNSA-N
Smiles	CN(C)C(=O)CCSC(SCCC(O)=O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChI	InChI=1S/C26H27ClN2O3S2/c1-29(2)24(30)12-14-33-26(34-15-13-25(31)32)20-5-3-4-18(16-20)6-10-22-11-8-19-7-9-21(27)17-23(19)28-22/h3-11,16-17,26H,12-15H2,1-2H3,(H,31,32)/b10-6+

InChI Key

AXUZQJFHDNNPFG-UXBLZVDNSA-N

Smiles

CN(C)C(=O)CCSC(SCCC(O)=O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1

InChI

InChI=1S/C26H27ClN2O3S2/c1-29(2)24(30)12-14-33-26(34-15-13-25(31)32)20-5-3-4-18(16-20)6-10-22-11-8-19-7-9-21(27)17-23(19)28-22/h3-11,16-17,26H,12-15H2,1-2H3,(H,31,32)/b10-6+

Property Name	Value
Molecular Formula	C26H27Cl1N2O3S2
Molecular Weight	514.12
AlogP	6.48
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	11.0
Polar Surface Area	70.5
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C26H27Cl1N2O3S2

Molecular Weight

514.12

AlogP

6.48

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

11.0

Polar Surface Area

70.5

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	120443-16-5
NORMAN SUSDAT
FDA SRS	5Q9O54P0H7

Resources

Reference

CAS NUMBER

120443-16-5

NORMAN SUSDAT

FDA SRS

5Q9O54P0H7

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

VERLUKAST

Structure

Physicochemical Descriptors

Cross References