EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	000F949089

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

000F949089


InChI Key	DSRGPEAMMDAUGF-UHFFFAOYSA-N
Smiles	CN1C(=O)N(C)c2ncn(CC(=O)N3CC4(CCN(CCc5ccccc5)CC4)OC3=O)c2C1=O
InChI	InChI=1S/C24H28N6O5/c1-26-20-19(21(32)27(2)22(26)33)29(16-25-20)14-18(31)30-15-24(35-23(30)34)9-12-28(13-10-24)11-8-17-6-4-3-5-7-17/h3-7,16H,8-15H2,1-2H3

InChI Key

DSRGPEAMMDAUGF-UHFFFAOYSA-N

Smiles

CN1C(=O)N(C)c2ncn(CC(=O)N3CC4(CCN(CCc5ccccc5)CC4)OC3=O)c2C1=O

InChI

InChI=1S/C24H28N6O5/c1-26-20-19(21(32)27(2)22(26)33)29(16-25-20)14-18(31)30-15-24(35-23(30)34)9-12-28(13-10-24)11-8-17-6-4-3-5-7-17/h3-7,16H,8-15H2,1-2H3

Property Name	Value
Molecular Formula	C24H28N6O5
Molecular Weight	480.21
AlogP	0.49
Hydrogen Bond Acceptor	10.0
Number of Rotational Bond	5.0
Polar Surface Area	111.67
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C24H28N6O5

Molecular Weight

480.21

AlogP

0.49

Hydrogen Bond Acceptor

10.0

Number of Rotational Bond

5.0

Polar Surface Area

111.67

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	98204-48-9
NORMAN SUSDAT
FDA SRS	000F949089

Resources

Reference

CAS NUMBER

98204-48-9

NORMAN SUSDAT

FDA SRS

000F949089

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

SPIROFYLLINE

Structure

Physicochemical Descriptors

Cross References