EcoDrugPlus


Keyword(s):	Human Neurotoxin
Molecule Category	Free-form
UNII	IY90U61Z3S
EPA CompTox	DTXSID5057888

Keyword(s):

Human Neurotoxin

Molecule Category

Free-form

UNII

IY90U61Z3S

EPA CompTox

DTXSID5057888


InChI Key	AIEZTKLTLCMZIA-VJCHTHLQSA-N
Smiles	O.C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCNC(N)=N)NS(=O)(=O)C1=CC=CC2=C1NC[C@H](C)C2
InChI	InChI=1S/C23H36N6O5S.H2O/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19;/h3,5,7,14-15,17-18,27-28H,4,6,8-13H2,1-2H3,(H,31,32)(H4,24,25,26);1H2/t14-,15-,17+,18-;/m1./s1

InChI Key

AIEZTKLTLCMZIA-VJCHTHLQSA-N

Smiles

O.C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCNC(N)=N)NS(=O)(=O)C1=CC=CC2=C1NC[C@H](C)C2

InChI

InChI=1S/C23H36N6O5S.H2O/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19;/h3,5,7,14-15,17-18,27-28H,4,6,8-13H2,1-2H3,(H,31,32)(H4,24,25,26);1H2/t14-,15-,17+,18-;/m1./s1

Property Name	Value
Molecular Formula	C23H38N6O6S
Molecular Weight	526.26
AlogP	0.09
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	9.0
Polar Surface Area	209.21
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C23H38N6O6S

Molecular Weight

526.26

AlogP

0.09

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

9.0

Polar Surface Area

209.21

Heavy Atoms

36.0

Resources	Reference
CAS NUMBER	141396-28-3
NORMAN SUSDAT
FDA SRS	IY90U61Z3S

Resources

Reference

CAS NUMBER

141396-28-3

NORMAN SUSDAT

FDA SRS

IY90U61Z3S

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

ARGATROBAN MONOHYDRATE

Structure

Physicochemical Descriptors

Cross References