EcoDrugPlus


Synonyms	Cp 461 Cp-461 OSI-461
Status
Molecule Category	Mixture
UNII	68OJX9I7DT

Synonyms

Cp 461

Cp-461

OSI-461

Status

Molecule Category

Mixture

UNII

68OJX9I7DT


InChI Key	NVCAMOJXQVJSOM-XKZIYDEJSA-N
Smiles	CC1=C(CC(=O)NCc2ccccc2)c2cc(F)ccc2/C1=C\c1ccncc1
InChI	InChI=1S/C25H21FN2O/c1-17-22(13-18-9-11-27-12-10-18)21-8-7-20(26)14-24(21)23(17)15-25(29)28-16-19-5-3-2-4-6-19/h2-14H,15-16H2,1H3,(H,28,29)/b22-13-

InChI Key

NVCAMOJXQVJSOM-XKZIYDEJSA-N

Smiles

CC1=C(CC(=O)NCc2ccccc2)c2cc(F)ccc2/C1=C\c1ccncc1

InChI

InChI=1S/C25H21FN2O/c1-17-22(13-18-9-11-27-12-10-18)21-8-7-20(26)14-24(21)23(17)15-25(29)28-16-19-5-3-2-4-6-19/h2-14H,15-16H2,1H3,(H,28,29)/b22-13-

Property Name	Value
Molecular Formula	C25H22ClFN2O
Molecular Weight	420.92
AlogP	5.25
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	41.99
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C25H22ClFN2O

Molecular Weight

420.92

AlogP

5.25

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

41.99

Molecular species

NEUTRAL

Aromatic Rings

3.0

Heavy Atoms

29.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	6	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

Resources	Reference
ChEMBL	CHEMBL4243974
FDA SRS	68OJX9I7DT
PubChem	6445781
SureChEMBL	SCHEMBL1963555
ChEMBL	CHEMBL4068108
FDA SRS	824ZMS3BGL
PubChem	6445781
SureChEMBL	SCHEMBL6051989

Resources

Reference

ChEMBL

FDA SRS

PubChem

SureChEMBL

ChEMBL

FDA SRS

PubChem

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, 2025, gkaf1251 Read...

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

Last update: Monday, 3 November 2025

CP-461

Structure

Physicochemical Descriptors

Pharmacology

Cross References