EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	CLMHFPYRSACVJX-UHFFFAOYSA-N
Smiles	CCN(CC)CCCNC(=O)c1ccc(cc1)N=NC(C(C)=O)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1
InChI	InChI=1S/C25H31N7O4/c1-4-32(5-2)14-6-13-26-23(34)17-7-9-18(10-8-17)30-31-22(16(3)33)24(35)27-19-11-12-20-21(15-19)29-25(36)28-20/h7-12,15,22H,4-6,13-14H2,1-3H3,(H,26,34)(H,27,35)(H2,28,29,36)

InChI Key

CLMHFPYRSACVJX-UHFFFAOYSA-N

Smiles

CCN(CC)CCCNC(=O)c1ccc(cc1)N=NC(C(C)=O)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1

InChI

InChI=1S/C25H31N7O4/c1-4-32(5-2)14-6-13-26-23(34)17-7-9-18(10-8-17)30-31-22(16(3)33)24(35)27-19-11-12-20-21(15-19)29-25(36)28-20/h7-12,15,22H,4-6,13-14H2,1-3H3,(H,26,34)(H,27,35)(H2,28,29,36)

Property Name	Value
Molecular Formula	C25H31N7O4
Molecular Weight	493.24
AlogP	4.06
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	12.0
Polar Surface Area	155.63
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C25H31N7O4

Molecular Weight

493.24

AlogP

4.06

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

12.0

Polar Surface Area

155.63

Heavy Atoms

36.0

Resources	Reference
NORMAN SUSDAT
PubChem	57490352

Resources

Reference

NORMAN SUSDAT

PubChem

57490352

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

2-(4-(DIETHYLAMINOPROPYLCARBAMOYL)PHENYLAZO)-3-OXO-N-(2,3-DIHYDRO-2-OXOBENZIMIDAZOL-5-YL)BUTYRAMIDE

Structure

Physicochemical Descriptors

Cross References