EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7539319JYI

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7539319JYI


InChI Key	SOYCBUUKISWFER-UHFFFAOYSA-N
Smiles	CCc1nc2c(C)cc(cc2n1Cc3ccc(cc3)c4ccccc4C(O)=O)c5cn6CCCCc6n5
InChI	InChI=1S/C31H30N4O2/c1-3-28-33-30-20(2)16-23(26-19-34-15-7-6-10-29(34)32-26)17-27(30)35(28)18-21-11-13-22(14-12-21)24-8-4-5-9-25(24)31(36)37/h4-5,8-9,11-14,16-17,19H,3,6-7,10,15,18H2,1-2H3,(H,36,37)

InChI Key

SOYCBUUKISWFER-UHFFFAOYSA-N

Smiles

CCc1nc2c(C)cc(cc2n1Cc3ccc(cc3)c4ccccc4C(O)=O)c5cn6CCCCc6n5

InChI

InChI=1S/C31H30N4O2/c1-3-28-33-30-20(2)16-23(26-19-34-15-7-6-10-29(34)32-26)17-27(30)35(28)18-21-11-13-22(14-12-21)24-8-4-5-9-25(24)31(36)37/h4-5,8-9,11-14,16-17,19H,3,6-7,10,15,18H2,1-2H3,(H,36,37)

Property Name	Value
Molecular Formula	C31H30N4O2
Molecular Weight	490.24
AlogP	6.52
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	72.94
Heavy Atoms	37.0

Property Name

Value

Molecular Formula

C31H30N4O2

Molecular Weight

490.24

AlogP

6.52

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

72.94

Heavy Atoms

37.0

Resources	Reference
CAS NUMBER	144702-17-0
NORMAN SUSDAT
FDA SRS	7539319JYI

Resources

Reference

CAS NUMBER

144702-17-0

NORMAN SUSDAT

FDA SRS

7539319JYI

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

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