EcoDrugPlus


Synonyms	Prodigiosin
Molecule Category	Free-form
UNII	OL369FU7CJ
Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Synonyms

Prodigiosin

Molecule Category

Free-form

UNII

Source

Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


InChI Key	SZXDNGVQRDTJSD-VBKFSLOCSA-N
Smiles	CCCCCC1=C\C(=C\c2[nH]c(cc2OC)c3ccc[nH]3)\N=C1C
InChI	InChI=1S/C20H25N3O/c1-4-5-6-8-15-11-16(22-14(15)2)12-19-20(24-3)13-18(23-19)17-9-7-10-21-17/h7,9-13,21,23H,4-6,8H2,1-3H3/b16-12-

InChI Key

SZXDNGVQRDTJSD-VBKFSLOCSA-N

Smiles

CCCCCC1=C\C(=C\c2[nH]c(cc2OC)c3ccc[nH]3)\N=C1C

InChI

InChI=1S/C20H25N3O/c1-4-5-6-8-15-11-16(22-14(15)2)12-19-20(24-3)13-18(23-19)17-9-7-10-21-17/h7,9-13,21,23H,4-6,8H2,1-3H3/b16-12-

Property Name	Value
Molecular Formula	C20H25N3O
Molecular Weight	323.43
AlogP	5.04
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	53.17
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C20H25N3O

Molecular Weight

323.43

AlogP

5.04

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

53.17

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

24.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	75000	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

75000

Resources	Reference
ChEMBL	CHEMBL275787
FDA SRS	OL369FU7CJ
SureChEMBL	SCHEMBL1388956
ZINC	ZINC28570356

Resources

Reference

ChEMBL

FDA SRS

SureChEMBL

ZINC

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

PRODIGIOSIN

Structure

Physicochemical Descriptors

Pharmacology

Cross References