EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	CHJ1X6AG9F

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

CHJ1X6AG9F


InChI Key	VVZILLNNYUUOIY-PKTZIBPZSA-N
Smiles	COc1ccc(cc1)[C@@H]2Sc3ccccc3N(CCN(C)C(C)C)C(=O)[C@@H]2OC(C)=O
InChI	InChI=1S/C24H30N2O4S/c1-16(2)25(4)14-15-26-20-8-6-7-9-21(20)31-23(22(24(26)28)30-17(3)27)18-10-12-19(29-5)13-11-18/h6-13,16,22-23H,14-15H2,1-5H3/t22-,23+/m1/s1

InChI Key

VVZILLNNYUUOIY-PKTZIBPZSA-N

Smiles

COc1ccc(cc1)[C@@H]2Sc3ccccc3N(CCN(C)C(C)C)C(=O)[C@@H]2OC(C)=O

InChI

InChI=1S/C24H30N2O4S/c1-16(2)25(4)14-15-26-20-8-6-7-9-21(20)31-23(22(24(26)28)30-17(3)27)18-10-12-19(29-5)13-11-18/h6-13,16,22-23H,14-15H2,1-5H3/t22-,23+/m1/s1

Property Name	Value
Molecular Formula	C24H30N2O4S1
Molecular Weight	442.19
AlogP	4.15
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	7.0
Polar Surface Area	59.08
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C24H30N2O4S1

Molecular Weight

442.19

AlogP

4.15

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

7.0

Polar Surface Area

59.08

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	138778-28-6
NORMAN SUSDAT
FDA SRS	CHJ1X6AG9F

Resources

Reference

CAS NUMBER

138778-28-6

NORMAN SUSDAT

FDA SRS

CHJ1X6AG9F

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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