EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	CBQTXCDXHLFVGL-UHFFFAOYSA-N
Smiles	CNc1ccc(OC)c(NC(=O)C(N=Nc2ccc(NC(=O)c3cc(NC)cc(c3)N=NC(C(C)=O)C(=O)Nc4cc(NC)ccc4OC)c(NC)c2)C(C)=O)c1
InChI	InChI=1S/C39H45N11O7/c1-21(51)35(38(54)45-31-18-24(40-3)10-13-33(31)56-7)49-47-26-9-12-29(30(20-26)43-6)44-37(53)23-15-27(42-5)17-28(16-23)48-50-36(22(2)52)39(55)46-32-19-25(41-4)11-14-34(32)57-8/h9-20,35-36,40-43H,1-8H3,(H,44,53)(H,45,54)(H,46,55)

InChI Key

CBQTXCDXHLFVGL-UHFFFAOYSA-N

Smiles

CNc1ccc(OC)c(NC(=O)C(N=Nc2ccc(NC(=O)c3cc(NC)cc(c3)N=NC(C(C)=O)C(=O)Nc4cc(NC)ccc4OC)c(NC)c2)C(C)=O)c1

InChI

InChI=1S/C39H45N11O7/c1-21(51)35(38(54)45-31-18-24(40-3)10-13-33(31)56-7)49-47-26-9-12-29(30(20-26)43-6)44-37(53)23-15-27(42-5)17-28(16-23)48-50-36(22(2)52)39(55)46-32-19-25(41-4)11-14-34(32)57-8/h9-20,35-36,40-43H,1-8H3,(H,44,53)(H,45,54)(H,46,55)

Property Name	Value
Molecular Formula	C39H45N11O7
Molecular Weight	779.35
AlogP	8.17
Hydrogen Bond Acceptor	15.0
Hydrogen Bond Donor	7.0
Number of Rotational Bond	18.0
Polar Surface Area	247.93
Heavy Atoms	57.0

Property Name

Value

Molecular Formula

C39H45N11O7

Molecular Weight

779.35

AlogP

8.17

Hydrogen Bond Acceptor

15.0

Hydrogen Bond Donor

7.0

Number of Rotational Bond

18.0

Polar Surface Area

247.93

Heavy Atoms

57.0

Resources	Reference
CAS NUMBER	67827-86-5
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

67827-86-5

NORMAN SUSDAT

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...

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Last update: Monday, 3 November 2025

P,P'-BIS[[1-[(O-METHOXYANILINO)CARBONYL]-2-OXOPROPYL]AZO]BENZANILIDE, TETRAKIS(AMINOMETHYL) DERIVATIVE

Structure

Physicochemical Descriptors

Cross References