EcoDrugPlus


Synonyms	Rosabulin STA-5312
Status
Molecule Category	Free-form
UNII	6Z674O12T6
EPA CompTox	DTXSID60198235

Synonyms

Rosabulin

STA-5312

Status

Molecule Category

Free-form

UNII

6Z674O12T6

EPA CompTox

DTXSID60198235


InChI Key	IZZYUABKZYIINT-UHFFFAOYSA-N
Smiles	Cc1cc(NC(=O)C(=O)c2cc(Cc3ccc(C#N)cc3)n3ccccc23)sn1
InChI	InChI=1S/C22H16N4O2S/c1-14-10-20(29-25-14)24-22(28)21(27)18-12-17(26-9-3-2-4-19(18)26)11-15-5-7-16(13-23)8-6-15/h2-10,12H,11H2,1H3,(H,24,28)

InChI Key

IZZYUABKZYIINT-UHFFFAOYSA-N

Smiles

Cc1cc(NC(=O)C(=O)c2cc(Cc3ccc(C#N)cc3)n3ccccc23)sn1

InChI

InChI=1S/C22H16N4O2S/c1-14-10-20(29-25-14)24-22(28)21(27)18-12-17(26-9-3-2-4-19(18)26)11-15-5-7-16(13-23)8-6-15/h2-10,12H,11H2,1H3,(H,24,28)

Property Name	Value
Molecular Formula	C22H16N4O2S
Molecular Weight	400.46
AlogP	3.99
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	87.26
Molecular species	NEUTRAL
Aromatic Rings	4.0
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C22H16N4O2S

Molecular Weight

400.46

AlogP

3.99

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

87.26

Molecular species

NEUTRAL

Aromatic Rings

4.0

Heavy Atoms

29.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	10-50	-	-	-
Mus musculus	-	10	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

10-50

Mus musculus

Resources	Reference
ChEMBL	CHEMBL271068
FDA SRS	6Z674O12T6
PubChem	9843935
SureChEMBL	SCHEMBL6220599
ZINC	ZINC000003991642

Resources

Reference

ChEMBL

FDA SRS

PubChem

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...

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Last update: Monday, 3 November 2025

ROSABULIN

Structure

Physicochemical Descriptors

Pharmacology

Cross References