EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	20O65J0B72

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

20O65J0B72


InChI Key	MYLZIUBJXKJTQK-UHFFFAOYSA-N
Smiles	COC(=O)C1=C(C)NC(=C(C1c2ccccc2F)C(=O)OCc3oc(CN4CCCCC4)cc3)C
InChI	InChI=1S/C27H31FN2O5/c1-17-23(26(31)33-3)25(21-9-5-6-10-22(21)28)24(18(2)29-17)27(32)34-16-20-12-11-19(35-20)15-30-13-7-4-8-14-30/h5-6,9-12,23,25H,4,7-8,13-16H2,1-3H3

InChI Key

MYLZIUBJXKJTQK-UHFFFAOYSA-N

Smiles

COC(=O)C1=C(C)NC(=C(C1c2ccccc2F)C(=O)OCc3oc(CN4CCCCC4)cc3)C

InChI

InChI=1S/C27H31FN2O5/c1-17-23(26(31)33-3)25(21-9-5-6-10-22(21)28)24(18(2)29-17)27(32)34-16-20-12-11-19(35-20)15-30-13-7-4-8-14-30/h5-6,9-12,23,25H,4,7-8,13-16H2,1-3H3

Property Name	Value
Molecular Formula	C27H31F1N2O5
Molecular Weight	482.22
AlogP	4.77
Hydrogen Bond Acceptor	7.0
Number of Rotational Bond	7.0
Polar Surface Area	81.34
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C27H31F1N2O5

Molecular Weight

482.22

AlogP

4.77

Hydrogen Bond Acceptor

7.0

Number of Rotational Bond

7.0

Polar Surface Area

81.34

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	126294-30-2
NORMAN SUSDAT
FDA SRS	20O65J0B72

Resources

Reference

CAS NUMBER

126294-30-2

NORMAN SUSDAT

FDA SRS

20O65J0B72

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

SAGANDIPINE

Structure

Physicochemical Descriptors

Cross References