EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	XBRACQJIEMMORN-UHFFFAOYSA-N
Smiles	CCC(Oc1ccc(cc1C(C)(C)CC)C(C)(C)CC)C(=O)Nc2ccc(cc2)N3N=C(C(Sc4nnnn4c5ccccc5)C3=O)N6CCCC6
InChI	InChI=1S/C40H50N8O3S/c1-8-32(51-33-23-18-27(39(4,5)9-2)26-31(33)40(6,7)10-3)36(49)41-28-19-21-30(22-20-28)47-37(50)34(35(43-47)46-24-14-15-25-46)52-38-42-44-45-48(38)29-16-12-11-13-17-29/h11-13,16-23,26,32,34H,8-10,14-15,24-25H2,1-7H3,(H,41,49)

InChI Key

XBRACQJIEMMORN-UHFFFAOYSA-N

Smiles

CCC(Oc1ccc(cc1C(C)(C)CC)C(C)(C)CC)C(=O)Nc2ccc(cc2)N3N=C(C(Sc4nnnn4c5ccccc5)C3=O)N6CCCC6

InChI

InChI=1S/C40H50N8O3S/c1-8-32(51-33-23-18-27(39(4,5)9-2)26-31(33)40(6,7)10-3)36(49)41-28-19-21-30(22-20-28)47-37(50)34(35(43-47)46-24-14-15-25-46)52-38-42-44-45-48(38)29-16-12-11-13-17-29/h11-13,16-23,26,32,34H,8-10,14-15,24-25H2,1-7H3,(H,41,49)

Property Name	Value
Molecular Formula	C40H50N8O3S1
Molecular Weight	722.37
AlogP	7.75
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	13.0
Polar Surface Area	117.84
Heavy Atoms	52.0

Property Name

Value

Molecular Formula

C40H50N8O3S1

Molecular Weight

722.37

AlogP

7.75

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

13.0

Polar Surface Area

117.84

Heavy Atoms

52.0

Resources	Reference
CAS NUMBER	30818-18-9
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

30818-18-9

NORMAN SUSDAT

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

2-[2,4-BIS(TERT-PENTYL)PHENOXY]-N-[4-[4,5-DIHYDRO-5-OXO-4-[(1-PHENYL-1H-TETRAZOL-5-YL)THIO]-3-(PYRROLIDIN-1-YL)-1H-PYRAZOL-1-YL]PHENYL]BUTYRALDEHYDE

Structure

Physicochemical Descriptors

Cross References