EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	O3MCV749SW
EPA CompTox	DTXSID5020312

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

O3MCV749SW

EPA CompTox

DTXSID5020312


InChI Key	RMSWMRJVUJSDGN-UHFFFAOYSA-N
Smiles	CC(C)CC1=CC=C(CCC2=CC3=C(S2)N2C(C)=NN=C2C(C)N=C3C2=C(Cl)C=CC=C2)C=C1;CC(C)Cc1ccc(CCc2sc3n4c(C)nnc4C(C)N=C(c5ccccc5Cl)c3c2)cc1
InChI	InChI=1S/C28H29ClN4S/c1-17(2)15-21-11-9-20(10-12-21)13-14-22-16-24-26(23-7-5-6-8-25(23)29)30-18(3)27-32-31-19(4)33(27)28(24)34-22/h5-12,16-18H,13-15H2,1-4H3

InChI Key

RMSWMRJVUJSDGN-UHFFFAOYSA-N

Smiles

CC(C)CC1=CC=C(CCC2=CC3=C(S2)N2C(C)=NN=C2C(C)N=C3C2=C(Cl)C=CC=C2)C=C1;CC(C)Cc1ccc(CCc2sc3n4c(C)nnc4C(C)N=C(c5ccccc5Cl)c3c2)cc1

InChI

InChI=1S/C28H29ClN4S/c1-17(2)15-21-11-9-20(10-12-21)13-14-22-16-24-26(23-7-5-6-8-25(23)29)30-18(3)27-32-31-19(4)33(27)28(24)34-22/h5-12,16-18H,13-15H2,1-4H3

Property Name	Value
Molecular Formula	C28H29Cl1N4S1
Molecular Weight	488.18
AlogP	7.19
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	6.0
Polar Surface Area	43.07
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C28H29Cl1N4S1

Molecular Weight

488.18

AlogP

7.19

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

6.0

Polar Surface Area

43.07

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	117279-73-9
NORMAN SUSDAT
FDA SRS	O3MCV749SW

Resources

Reference

CAS NUMBER

117279-73-9

NORMAN SUSDAT

FDA SRS

O3MCV749SW

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

ISRAPAFANT

Structure

Physicochemical Descriptors

Cross References