EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	F45OX6FZWP

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

F45OX6FZWP


InChI Key	JTOUASWUIMAMAD-UHFFFAOYSA-N
Smiles	[H+].[Cl-].CN1C(=O)N(C)c2ncn(CC(O)CN3CCN(CCCSc4ccccc4)CC3)c2C1=O
InChI	InChI=1S/C23H32N6O3S/c1-25-21-20(22(31)26(2)23(25)32)29(17-24-21)16-18(30)15-28-12-10-27(11-13-28)9-6-14-33-19-7-4-3-5-8-19/h3-5,7-8,17-18,30H,6,9-16H2,1-2H3

InChI Key

JTOUASWUIMAMAD-UHFFFAOYSA-N

Smiles

[H+].[Cl-].CN1C(=O)N(C)c2ncn(CC(O)CN3CCN(CCCSc4ccccc4)CC3)c2C1=O

InChI

InChI=1S/C23H32N6O3S/c1-25-21-20(22(31)26(2)23(25)32)29(17-24-21)16-18(30)15-28-12-10-27(11-13-28)9-6-14-33-19-7-4-3-5-8-19/h3-5,7-8,17-18,30H,6,9-16H2,1-2H3

Property Name	Value
Molecular Formula	C23H32N6O3S1
Molecular Weight	472.23
AlogP	0.59
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	9.0
Polar Surface Area	88.53
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C23H32N6O3S1

Molecular Weight

472.23

AlogP

0.59

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

9.0

Polar Surface Area

88.53

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	79712-55-3
NORMAN SUSDAT
FDA SRS	F45OX6FZWP

Resources

Reference

CAS NUMBER

79712-55-3

NORMAN SUSDAT

FDA SRS

F45OX6FZWP

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

TAZIFYLLINE

Structure

Physicochemical Descriptors

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