EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	71193OXG6S

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

71193OXG6S


InChI Key	ARKYUICTMUZVEW-UHFFFAOYSA-N
Smiles	Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4ccc(cc4)N(CCCl)CCCl)cn3C)cn2C)cc1C(=O)NCCC(N)=N
InChI	InChI=1S/C32H38Cl2N10O4/c1-41-18-22(14-25(41)30(46)37-11-8-28(35)36)39-32(48)27-16-23(19-43(27)3)40-31(47)26-15-21(17-42(26)2)38-29(45)20-4-6-24(7-5-20)44(12-9-33)13-10-34/h4-7,14-19H,8-13H2,1-3H3,(H3,35,36)(H,37,46)(H,38,45)(H,39,48)(H,40,47)

InChI Key

ARKYUICTMUZVEW-UHFFFAOYSA-N

Smiles

Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4ccc(cc4)N(CCCl)CCCl)cn3C)cn2C)cc1C(=O)NCCC(N)=N

InChI

InChI=1S/C32H38Cl2N10O4/c1-41-18-22(14-25(41)30(46)37-11-8-28(35)36)39-32(48)27-16-23(19-43(27)3)40-31(47)26-15-21(17-42(26)2)38-29(45)20-4-6-24(7-5-20)44(12-9-33)13-10-34/h4-7,14-19H,8-13H2,1-3H3,(H3,35,36)(H,37,46)(H,38,45)(H,39,48)(H,40,47)

Property Name	Value
Molecular Formula	C32H38Cl2N10O4
Molecular Weight	696.25
AlogP	3.8
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	15.0
Polar Surface Area	184.3
Heavy Atoms	48.0

Property Name

Value

Molecular Formula

C32H38Cl2N10O4

Molecular Weight

696.25

AlogP

3.8

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

15.0

Polar Surface Area

184.3

Heavy Atoms

48.0

Resources	Reference
CAS NUMBER	115308-98-0
NORMAN SUSDAT
FDA SRS	71193OXG6S

Resources

Reference

CAS NUMBER

115308-98-0

NORMAN SUSDAT

FDA SRS

71193OXG6S

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

TALLIMUSTINE

Structure

Physicochemical Descriptors

Cross References