EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	CKFVSMPWXAASIQ-UHFFFAOYSA-N
Smiles	OC(CNc1ccc(cc1)N1CCOCC1=O)CN1C(=O)c2ccccc2C1=O
InChI	InChI=1S/C21H21N3O5/c25-16(12-24-20(27)17-3-1-2-4-18(17)21(24)28)11-22-14-5-7-15(8-6-14)23-9-10-29-13-19(23)26/h1-8,16,22,25H,9-13H2

InChI Key

CKFVSMPWXAASIQ-UHFFFAOYSA-N

Smiles

OC(CNc1ccc(cc1)N1CCOCC1=O)CN1C(=O)c2ccccc2C1=O

InChI

InChI=1S/C21H21N3O5/c25-16(12-24-20(27)17-3-1-2-4-18(17)21(24)28)11-22-14-5-7-15(8-6-14)23-9-10-29-13-19(23)26/h1-8,16,22,25H,9-13H2

Property Name	Value
Molecular Formula	C21H21N3O5
Molecular Weight	395.15
AlogP	1.12
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	99.18
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C21H21N3O5

Molecular Weight

395.15

AlogP

1.12

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

99.18

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	446292-07-5
NORMAN SUSDAT
PubChem	22174753
ChemSpider	11209575.0

Resources

Reference

CAS NUMBER

446292-07-5

NORMAN SUSDAT

PubChem

22174753

ChemSpider

11209575.0

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

1H-ISOINDOLE-1,3(2H)-DIONE, 2-[(2R)-2-HYDROXY-3-[[4-(3-OXO-4-MORPHOLINYL)PHENYL]AMINO]PROPYL]-

Structure

Physicochemical Descriptors

Cross References