EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40188750

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40188750


InChI Key	XGSIHMYTSNNUNE-ZVFJQHPVSA-N
Smiles	NC(=NCCCC(NC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)OCc1ccc(cc1)N=Nc1ccccc1)C(=O)O)N
InChI	InChI=1S/C36H43N9O7/c37-35(38)39-19-7-13-28(34(49)50)41-31(46)22-40-32(47)29(21-24-9-3-1-4-10-24)42-33(48)30-14-8-20-45(30)36(51)52-23-25-15-17-27(18-16-25)44-43-26-11-5-2-6-12-26/h1-6,9-12,15-18,28-30H,7-8,13-14,19-23H2,(H,40,47)(H,41,46)(H,42,48)(H,49,50)(H4,37,38,39)/b44-43+/t28-,29-,30+/m1/s1

InChI Key

XGSIHMYTSNNUNE-ZVFJQHPVSA-N

Smiles

NC(=NCCCC(NC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)OCc1ccc(cc1)N=Nc1ccccc1)C(=O)O)N

InChI

InChI=1S/C36H43N9O7/c37-35(38)39-19-7-13-28(34(49)50)41-31(46)22-40-32(47)29(21-24-9-3-1-4-10-24)42-33(48)30-14-8-20-45(30)36(51)52-23-25-15-17-27(18-16-25)44-43-26-11-5-2-6-12-26/h1-6,9-12,15-18,28-30H,7-8,13-14,19-23H2,(H,40,47)(H,41,46)(H,42,48)(H,49,50)(H4,37,38,39)/b44-43+/t28-,29-,30+/m1/s1

Property Name	Value
Molecular Formula	C36H43N9O7
Molecular Weight	713.33
AlogP	5.4
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	7.0
Number of Rotational Bond	17.0
Polar Surface Area	251.23
Heavy Atoms	52.0

Property Name

Value

Molecular Formula

C36H43N9O7

Molecular Weight

713.33

AlogP

5.4

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

7.0

Number of Rotational Bond

17.0

Polar Surface Area

251.23

Heavy Atoms

52.0

Resources	Reference
CAS NUMBER	35253-75-9
NORMAN SUSDAT
ChemSpider	21229953.0

Resources

Reference

CAS NUMBER

35253-75-9

NORMAN SUSDAT

ChemSpider

21229953.0

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

N2-(N-(N-(1-(((4-(PHENYLAZO)PHENYL)METHOXY)CARBONYL)-L-PROLYL)-L-PHENYLALANYL)GLYCYL)-D-ARGININE

Structure

Physicochemical Descriptors

Cross References