EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	L2S5E3NBIH
EPA CompTox	DTXSID90891803

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

L2S5E3NBIH

EPA CompTox

DTXSID90891803


InChI Key	MWOFPQAPILIIPR-DJJZHVJBSA-N
Smiles	CC1([C@@H]2C[C@@]34CCCN3C(=O)[C@]2(C[C@]15C(=O)C6=CC=CC=C6N5)NC4=O)C
InChI	InChI=1S/C21H23N3O3/c1-18(2)14-10-19-8-5-9-24(19)17(27)20(14,23-16(19)26)11-21(18)15(25)12-6-3-4-7-13(12)22-21/h3-4,6-7,14,22H,5,8-11H2,1-2H3,(H,23,26)/t14-,19+,20+,21-/m0/s1

InChI Key

MWOFPQAPILIIPR-DJJZHVJBSA-N

Smiles

CC1([C@@H]2C[C@@]34CCCN3C(=O)[C@]2(C[C@]15C(=O)C6=CC=CC=C6N5)NC4=O)C

InChI

InChI=1S/C21H23N3O3/c1-18(2)14-10-19-8-5-9-24(19)17(27)20(14,23-16(19)26)11-21(18)15(25)12-6-3-4-7-13(12)22-21/h3-4,6-7,14,22H,5,8-11H2,1-2H3,(H,23,26)/t14-,19+,20+,21-/m0/s1

Property Name	Value
Molecular Formula	C21H23N3O3
Molecular Weight	365.17
AlogP	2.55
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Polar Surface Area	82.0
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C21H23N3O3

Molecular Weight

365.17

AlogP

2.55

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Polar Surface Area

82.0

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	23402-09-7
NORMAN SUSDAT
FDA SRS	L2S5E3NBIH
PubChem	99771
ChemSpider	21447237.0

Resources

Reference

CAS NUMBER

23402-09-7

NORMAN SUSDAT

FDA SRS

L2S5E3NBIH

PubChem

99771

ChemSpider

21447237.0

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...

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

Last update: Monday, 3 November 2025

BREVIANAMIDE A

Structure

Physicochemical Descriptors

Cross References