EcoDrugPlus


Synonyms	Sabizabulin VERU-111 Veru-111
Status
Molecule Category	Free-form
UNII	37L1JX37J5

Synonyms

Sabizabulin

VERU-111

Veru-111

Status

Molecule Category

Free-form

UNII

37L1JX37J5


InChI Key	WQGVHOVEXMOLOK-UHFFFAOYSA-N
Smiles	COc1cc(C(=O)c2c[nH]c(-c3c[nH]c4ccccc34)n2)cc(OC)c1OC
InChI	InChI=1S/C21H19N3O4/c1-26-17-8-12(9-18(27-2)20(17)28-3)19(25)16-11-23-21(24-16)14-10-22-15-7-5-4-6-13(14)15/h4-11,22H,1-3H3,(H,23,24)

InChI Key

WQGVHOVEXMOLOK-UHFFFAOYSA-N

Smiles

COc1cc(C(=O)c2c[nH]c(-c3c[nH]c4ccccc34)n2)cc(OC)c1OC

InChI

InChI=1S/C21H19N3O4/c1-26-17-8-12(9-18(27-2)20(17)28-3)19(25)16-11-23-21(24-16)14-10-22-15-7-5-4-6-13(14)15/h4-11,22H,1-3H3,(H,23,24)

Property Name	Value
Molecular Formula	C21H19N3O4
Molecular Weight	377.4
AlogP	3.81
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	89.23
Molecular species	NEUTRAL
Aromatic Rings	4.0
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C21H19N3O4

Molecular Weight

377.4

AlogP

3.81

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

89.23

Molecular species

NEUTRAL

Aromatic Rings

4.0

Heavy Atoms

28.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Bos taurus	-	-	-	-	70
Homo sapiens	-	2.8-13.6	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Bos taurus

Homo sapiens

2.8-13.6

Resources	Reference
ChEMBL	CHEMBL2163631
FDA SRS	37L1JX37J5
PDB	KUM
SureChEMBL	SCHEMBL724794
ZINC	ZINC000095555435

Resources

Reference

ChEMBL

FDA SRS

PDB

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

SABIZABULIN

Structure

Physicochemical Descriptors

Pharmacology

Cross References