EcoDrugPlus


Synonyms	Blz945
Status
Molecule Category	Free-form
UNII	7W3V82OQ0P

Synonyms

Blz945

Status

Molecule Category

Free-form

UNII

7W3V82OQ0P


InChI Key	ADZBMFGQQWPHMJ-RHSMWYFYSA-N
Smiles	CNC(=O)c1cc(Oc2ccc3nc(N[C@@H]4CCCC[C@H]4O)sc3c2)ccn1
InChI	InChI=1S/C20H22N4O3S/c1-21-19(26)16-10-13(8-9-22-16)27-12-6-7-15-18(11-12)28-20(24-15)23-14-4-2-3-5-17(14)25/h6-11,14,17,25H,2-5H2,1H3,(H,21,26)(H,23,24)/t14-,17-/m1/s1

InChI Key

ADZBMFGQQWPHMJ-RHSMWYFYSA-N

Smiles

CNC(=O)c1cc(Oc2ccc3nc(N[C@@H]4CCCC[C@H]4O)sc3c2)ccn1

InChI

InChI=1S/C20H22N4O3S/c1-21-19(26)16-10-13(8-9-22-16)27-12-6-7-15-18(11-12)28-20(24-15)23-14-4-2-3-5-17(14)25/h6-11,14,17,25H,2-5H2,1H3,(H,21,26)(H,23,24)/t14-,17-/m1/s1

Property Name	Value
Molecular Formula	C20H22N4O3S
Molecular Weight	398.49
AlogP	3.56
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	96.37
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C20H22N4O3S

Molecular Weight

398.49

AlogP

3.56

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

5.0

Polar Surface Area

96.37

Molecular species

NEUTRAL

Aromatic Rings

3.0

Heavy Atoms

28.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase PDGFR family	-	1-579	3.4-210	-	-

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase PDGFR family

1-579

3.4-210

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	1-579	3.4-210	-	-
Mus musculus	71	-	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

1-579

3.4-210

Mus musculus

Resources	Reference
ChEMBL	CHEMBL4227505
FDA SRS	7W3V82OQ0P
Guide to Pharmacology	8250
SureChEMBL	SCHEMBL2676695
ZINC	ZINC000068203100

Resources

Reference

ChEMBL

CHEMBL4227505

FDA SRS

7W3V82OQ0P

Guide to Pharmacology

8250

SureChEMBL

SCHEMBL2676695

ZINC

ZINC000068203100

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

BLZ945

Structure

Physicochemical Descriptors

Pharmacology

Cross References