EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	11U7K6T56X

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

11U7K6T56X


InChI Key	FVZJIAUYFDQQKJ-DQEYMECFSA-N
Smiles	COc1cc2[C@@H]3CN(C)CC[C@@H]3N=C(c4ccc(N[S](=O)(=O)c5ccc(C)cc5)cc4)c2cc1OC
InChI	InChI=1S/C28H31N3O4S/c1-18-5-11-21(12-6-18)36(32,33)30-20-9-7-19(8-10-20)28-23-16-27(35-4)26(34-3)15-22(23)24-17-31(2)14-13-25(24)29-28/h5-12,15-16,24-25,30H,13-14,17H2,1-4H3/t24-,25-/m0/s1

InChI Key

FVZJIAUYFDQQKJ-DQEYMECFSA-N

Smiles

COc1cc2[C@@H]3CN(C)CC[C@@H]3N=C(c4ccc(N[S](=O)(=O)c5ccc(C)cc5)cc4)c2cc1OC

InChI

InChI=1S/C28H31N3O4S/c1-18-5-11-21(12-6-18)36(32,33)30-20-9-7-19(8-10-20)28-23-16-27(35-4)26(34-3)15-22(23)24-17-31(2)14-13-25(24)29-28/h5-12,15-16,24-25,30H,13-14,17H2,1-4H3/t24-,25-/m0/s1

Property Name	Value
Molecular Formula	C28H31N3O4S1
Molecular Weight	505.2
AlogP	4.45
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	80.23
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C28H31N3O4S1

Molecular Weight

505.2

AlogP

4.45

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

80.23

Heavy Atoms

36.0

Resources	Reference
CAS NUMBER	139308-65-9
NORMAN SUSDAT
FDA SRS	11U7K6T56X

Resources

Reference

CAS NUMBER

139308-65-9

NORMAN SUSDAT

FDA SRS

11U7K6T56X

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

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Structure

Physicochemical Descriptors

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