EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	UN1Q7096GA

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

UN1Q7096GA


InChI Key	VJTXQHYNRDGLON-LTGZKZEYSA-N
Smiles	COC(=O)CCCCC(CCSSC(CCO)=C(/C)N(Cc1cnc(C)nc1N)C=O)SC(C)=O
InChI	InChI=1S/C23H36N4O5S3/c1-16(27(15-29)14-19-13-25-17(2)26-23(19)24)21(9-11-28)35-33-12-10-20(34-18(3)30)7-5-6-8-22(31)32-4/h13,15,20,28H,5-12,14H2,1-4H3,(H2,24,25,26)/b21-16+

InChI Key

VJTXQHYNRDGLON-LTGZKZEYSA-N

Smiles

COC(=O)CCCCC(CCSSC(CCO)=C(/C)N(Cc1cnc(C)nc1N)C=O)SC(C)=O

InChI

InChI=1S/C23H36N4O5S3/c1-16(27(15-29)14-19-13-25-17(2)26-23(19)24)21(9-11-28)35-33-12-10-20(34-18(3)30)7-5-6-8-22(31)32-4/h13,15,20,28H,5-12,14H2,1-4H3,(H2,24,25,26)/b21-16+

Property Name	Value
Molecular Formula	C23H36N4O5S3
Molecular Weight	544.18
AlogP	3.92
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	17.0
Polar Surface Area	136.44
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C23H36N4O5S3

Molecular Weight

544.18

AlogP

3.92

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

17.0

Polar Surface Area

136.44

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	137-86-0
NORMAN SUSDAT
FDA SRS	UN1Q7096GA

Resources

Reference

CAS NUMBER

137-86-0

NORMAN SUSDAT

FDA SRS

UN1Q7096GA

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

OCTOTIAMINE

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