EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3VPX99Q2D7
EPA CompTox	DTXSID20883155

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3VPX99Q2D7

EPA CompTox

DTXSID20883155


InChI Key	JSLZUBLGGPEVQN-DIPNUNPCSA-N
Smiles	COc1cc(CCN2CCN(CCCCOc3ccccc3[C@]4(Sc5ccccc5N(C)C4=O)C(C)C)CC2)cc(OC)c1OC
InChI	InChI=1S/C37H49N3O5S/c1-27(2)37(36(41)38(3)30-14-8-10-16-34(30)46-37)29-13-7-9-15-31(29)45-24-12-11-18-39-20-22-40(23-21-39)19-17-28-25-32(42-4)35(44-6)33(26-28)43-5/h7-10,13-16,25-27H,11-12,17-24H2,1-6H3/t37-/m1/s1

InChI Key

JSLZUBLGGPEVQN-DIPNUNPCSA-N

Smiles

COc1cc(CCN2CCN(CCCCOc3ccccc3[C@]4(Sc5ccccc5N(C)C4=O)C(C)C)CC2)cc(OC)c1OC

InChI

InChI=1S/C37H49N3O5S/c1-27(2)37(36(41)38(3)30-14-8-10-16-34(30)46-37)29-13-7-9-15-31(29)45-24-12-11-18-39-20-22-40(23-21-39)19-17-28-25-32(42-4)35(44-6)33(26-28)43-5/h7-10,13-16,25-27H,11-12,17-24H2,1-6H3/t37-/m1/s1

Property Name	Value
Molecular Formula	C37H49N3O5S1
Molecular Weight	647.34
AlogP	6.35
Hydrogen Bond Acceptor	8.0
Number of Rotational Bond	14.0
Polar Surface Area	63.71
Heavy Atoms	46.0

Property Name

Value

Molecular Formula

C37H49N3O5S1

Molecular Weight

647.34

AlogP

6.35

Hydrogen Bond Acceptor

8.0

Number of Rotational Bond

14.0

Polar Surface Area

63.71

Heavy Atoms

46.0

Resources	Reference
CAS NUMBER	105118-13-6
NORMAN SUSDAT
FDA SRS	3VPX99Q2D7

Resources

Reference

CAS NUMBER

105118-13-6

NORMAN SUSDAT

FDA SRS

3VPX99Q2D7

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

IPROTIAZEM

Structure

Physicochemical Descriptors

Cross References