EcoDrugPlus


Synonyms	SGI-9481 Tp-3654
Status
Molecule Category	Free-form
UNII	EOB0N7BOY4

Synonyms

SGI-9481

Tp-3654

Status

Molecule Category

Free-form

UNII

EOB0N7BOY4


InChI Key	XRNVABDYQLHODA-JCNLHEQBSA-N
Smiles	CC(C)(O)[C@H]1CC[C@H](Nc2ccc3ncc(-c4cccc(C(F)(F)F)c4)n3n2)CC1
InChI	InChI=1S/C22H25F3N4O/c1-21(2,30)15-6-8-17(9-7-15)27-19-10-11-20-26-13-18(29(20)28-19)14-4-3-5-16(12-14)22(23,24)25/h3-5,10-13,15,17,30H,6-9H2,1-2H3,(H,27,28)/t15-,17-

InChI Key

XRNVABDYQLHODA-JCNLHEQBSA-N

Smiles

CC(C)(O)[C@H]1CC[C@H](Nc2ccc3ncc(-c4cccc(C(F)(F)F)c4)n3n2)CC1

InChI

InChI=1S/C22H25F3N4O/c1-21(2,30)15-6-8-17(9-7-15)27-19-10-11-20-26-13-18(29(20)28-19)14-4-3-5-16(12-14)22(23,24)25/h3-5,10-13,15,17,30H,6-9H2,1-2H3,(H,27,28)/t15-,17-

Property Name	Value
Molecular Formula	C22H25F3N4O
Molecular Weight	418.46
AlogP	5.16
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	62.45
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C22H25F3N4O

Molecular Weight

418.46

AlogP

5.16

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

62.45

Molecular species

NEUTRAL

Aromatic Rings

3.0

Heavy Atoms

30.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase PIM family	-	-	-	5	-

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase PIM family

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	-	-	5	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

Resources	Reference
CAS NUMBER	1361951-15-6
ChEMBL	CHEMBL3975308
FDA SRS	EOB0N7BOY4
SureChEMBL	SCHEMBL102560

Resources

Reference

CAS NUMBER

ChEMBL

FDA SRS

SureChEMBL

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 27^th July 2026

TP-3654

Structure

Physicochemical Descriptors

Pharmacology

Cross References