EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5C15VAS7NE

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5C15VAS7NE


InChI Key	UAFIHVRUICMADE-UHFFFAOYSA-N
Smiles	CCCc1nn(c(c1N=C(c1ccccc1OCC)O)C(=O)N)C
InChI	InChI=1S/C17H22N4O3/c1-4-8-12-14(15(16(18)22)21(3)20-12)19-17(23)11-9-6-7-10-13(11)24-5-2/h6-7,9-10H,4-5,8H2,1-3H3,(H2,18,22)(H,19,23)

InChI Key

UAFIHVRUICMADE-UHFFFAOYSA-N

Smiles

CCCc1nn(c(c1N=C(c1ccccc1OCC)O)C(=O)N)C

InChI

InChI=1S/C17H22N4O3/c1-4-8-12-14(15(16(18)22)21(3)20-12)19-17(23)11-9-6-7-10-13(11)24-5-2/h6-7,9-10H,4-5,8H2,1-3H3,(H2,18,22)(H,19,23)

Property Name	Value
Molecular Formula	C17H22N4O3
Molecular Weight	330.17
AlogP	2.51
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	102.73
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C17H22N4O3

Molecular Weight

330.17

AlogP

2.51

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

102.73

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	139756-01-7
NORMAN SUSDAT
FDA SRS	5C15VAS7NE
PubChem	850135
ChemSpider	742918.0

Resources

Reference

CAS NUMBER

139756-01-7

NORMAN SUSDAT

FDA SRS

5C15VAS7NE

PubChem

850135

ChemSpider

742918.0

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

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Structure

Physicochemical Descriptors

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