EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	W4P85FO7GS

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

W4P85FO7GS


InChI Key	CJSUFIRKFHUEHF-UHFFFAOYSA-N
Smiles	COc1ccccc1N2CCN(CC2)CC(O)COc3ccc(cc3)C4=C(C)NC(=O)C(=C4)C#N
InChI	InChI=1S/C27H30N4O4/c1-19-24(15-21(16-28)27(33)29-19)20-7-9-23(10-8-20)35-18-22(32)17-30-11-13-31(14-12-30)25-5-3-4-6-26(25)34-2/h3-10,15,22,24,32H,11-14,17-18H2,1-2H3

InChI Key

CJSUFIRKFHUEHF-UHFFFAOYSA-N

Smiles

COc1ccccc1N2CCN(CC2)CC(O)COc3ccc(cc3)C4=C(C)NC(=O)C(=C4)C#N

InChI

InChI=1S/C27H30N4O4/c1-19-24(15-21(16-28)27(33)29-19)20-7-9-23(10-8-20)35-18-22(32)17-30-11-13-31(14-12-30)25-5-3-4-6-26(25)34-2/h3-10,15,22,24,32H,11-14,17-18H2,1-2H3

Property Name	Value
Molecular Formula	C27H30N4O4
Molecular Weight	474.23
AlogP	2.79
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	98.39
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C27H30N4O4

Molecular Weight

474.23

AlogP

2.79

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

8.0

Polar Surface Area

98.39

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	102669-89-6
NORMAN SUSDAT
FDA SRS	W4P85FO7GS

Resources

Reference

CAS NUMBER

102669-89-6

NORMAN SUSDAT

FDA SRS

W4P85FO7GS

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

SATERINONE

Structure

Physicochemical Descriptors

Cross References