EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8PW276HX8U
EPA CompTox	DTXSID90868419

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8PW276HX8U

EPA CompTox

DTXSID90868419


InChI Key	NEDHUUUWXGKWTG-GHVJWSGMSA-N
Smiles	COc1ccc(CCNCC(O)COc2ccc(NN=C(C)C)nn2)cc1OC
InChI	InChI=1S/C20H29N5O4/c1-14(2)22-23-19-7-8-20(25-24-19)29-13-16(26)12-21-10-9-15-5-6-17(27-3)18(11-15)28-4/h5-8,11,14,16,21,26H,9-10,12-13H2,1-4H3/b23-22+

InChI Key

NEDHUUUWXGKWTG-GHVJWSGMSA-N

Smiles

COc1ccc(CCNCC(O)COc2ccc(NN=C(C)C)nn2)cc1OC

InChI

InChI=1S/C20H29N5O4/c1-14(2)22-23-19-7-8-20(25-24-19)29-13-16(26)12-21-10-9-15-5-6-17(27-3)18(11-15)28-4/h5-8,11,14,16,21,26H,9-10,12-13H2,1-4H3/b23-22+

Property Name	Value
Molecular Formula	C20H29N5O4
Molecular Weight	403.22
AlogP	2.56
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	12.0
Polar Surface Area	110.45
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C20H29N5O4

Molecular Weight

403.22

AlogP

2.56

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

12.0

Polar Surface Area

110.45

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	76953-65-6
NORMAN SUSDAT
FDA SRS	8PW276HX8U

Resources

Reference

CAS NUMBER

76953-65-6

NORMAN SUSDAT

FDA SRS

8PW276HX8U

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

DRAMEDILOL

Structure

Physicochemical Descriptors

Cross References