EcoDrugPlus


Synonyms	Gs 9901 Gs-9901
Status
Molecule Category	Free-form
UNII	U09Q76B8VK

Synonyms

Gs 9901

Gs-9901

Status

Molecule Category

Free-form

UNII

U09Q76B8VK


InChI Key	XDSXYMOZKDUASY-INIZCTEOSA-N
Smiles	N#Cc1c(N)nc(N)nc1N[C@H](c1nc2c(F)ccc(Cl)c2c(=O)n1-c1cccnc1)C1CC1
InChI	InChI=1S/C22H17ClFN9O/c23-13-5-6-14(24)17-15(13)21(34)33(11-2-1-7-28-9-11)20(30-17)16(10-3-4-10)29-19-12(8-25)18(26)31-22(27)32-19/h1-2,5-7,9-10,16H,3-4H2,(H5,26,27,29,31,32)/t16-/m0/s1

InChI Key

XDSXYMOZKDUASY-INIZCTEOSA-N

Smiles

N#Cc1c(N)nc(N)nc1N[C@H](c1nc2c(F)ccc(Cl)c2c(=O)n1-c1cccnc1)C1CC1

InChI

InChI=1S/C22H17ClFN9O/c23-13-5-6-14(24)17-15(13)21(34)33(11-2-1-7-28-9-11)20(30-17)16(10-3-4-10)29-19-12(8-25)18(26)31-22(27)32-19/h1-2,5-7,9-10,16H,3-4H2,(H5,26,27,29,31,32)/t16-/m0/s1

Property Name	Value
Molecular Formula	C22H17ClFN9O
Molecular Weight	477.89
AlogP	2.96
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	161.42
Molecular species	NEUTRAL
Aromatic Rings	4.0
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C22H17ClFN9O

Molecular Weight

477.89

AlogP

2.96

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

5.0

Polar Surface Area

161.42

Molecular species

NEUTRAL

Aromatic Rings

4.0

Heavy Atoms

34.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Transferase	0.31-581	1-750	-	-	-
Enzyme	0.31-581	1-750	-	-	-

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Enzyme Transferase

0.31-581

1-750

Enzyme

0.31-581

1-750

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	0.31-581	1-750	-	-	-
Rattus norvegicus	1.6	-	-	-	60-80

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

0.31-581

1-750

Rattus norvegicus

1.6

60-80

Resources	Reference
ChEMBL	CHEMBL3928407
FDA SRS	U09Q76B8VK
PDB	77C
PubChem	86763204
ZINC	ZINC000220883766

Resources

Reference

ChEMBL

FDA SRS

PDB

PubChem

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

GS-9901

Structure

Physicochemical Descriptors

Pharmacology

Cross References