EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	U9YT4RM48N

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

U9YT4RM48N


InChI Key	AVZWZMHQQAPZNA-UHFFFAOYSA-N
Smiles	COc1cc2ccnc(Cc3ccc(OC(=O)c4cccnc4)c(OC(=O)c5cccnc5)c3)c2cc1OC
InChI	InChI=1S/C30H23N3O6/c1-36-26-15-20-9-12-33-24(23(20)16-27(26)37-2)13-19-7-8-25(38-29(34)21-5-3-10-31-17-21)28(14-19)39-30(35)22-6-4-11-32-18-22/h3-12,14-18H,13H2,1-2H3

InChI Key

AVZWZMHQQAPZNA-UHFFFAOYSA-N

Smiles

COc1cc2ccnc(Cc3ccc(OC(=O)c4cccnc4)c(OC(=O)c5cccnc5)c3)c2cc1OC

InChI

InChI=1S/C30H23N3O6/c1-36-26-15-20-9-12-33-24(23(20)16-27(26)37-2)13-19-7-8-25(38-29(34)21-5-3-10-31-17-21)28(14-19)39-30(35)22-6-4-11-32-18-22/h3-12,14-18H,13H2,1-2H3

Property Name	Value
Molecular Formula	C30H23N3O6
Molecular Weight	521.16
AlogP	5.07
Hydrogen Bond Acceptor	9.0
Number of Rotational Bond	8.0
Polar Surface Area	109.73
Heavy Atoms	39.0

Property Name

Value

Molecular Formula

C30H23N3O6

Molecular Weight

521.16

AlogP

5.07

Hydrogen Bond Acceptor

9.0

Number of Rotational Bond

8.0

Polar Surface Area

109.73

Heavy Atoms

39.0

Resources	Reference
CAS NUMBER	2545-24-6
NORMAN SUSDAT
FDA SRS	U9YT4RM48N

Resources

Reference

CAS NUMBER

2545-24-6

NORMAN SUSDAT

FDA SRS

U9YT4RM48N

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

NICEVERINE

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