EcoDrugPlus


Synonyms	Bms-986104
Status
Molecule Category	Free-form
UNII	KJ9D084FO4

Synonyms

Bms-986104

Status

Molecule Category

Free-form

UNII

KJ9D084FO4


InChI Key	BPMMYKAHRIEVDH-VOQZNFBZSA-N
Smiles	CCCCCC[C@@H]1CCc2cc([C@H]3CC[C@](N)(CO)C3)ccc2C1
InChI	InChI=1S/C22H35NO/c1-2-3-4-5-6-17-7-8-19-14-20(10-9-18(19)13-17)21-11-12-22(23,15-21)16-24/h9-10,14,17,21,24H,2-8,11-13,15-16,23H2,1H3/t17-,21+,22-/m1/s1

InChI Key

BPMMYKAHRIEVDH-VOQZNFBZSA-N

Smiles

CCCCCC[C@@H]1CCc2cc([C@H]3CC[C@](N)(CO)C3)ccc2C1

InChI

InChI=1S/C22H35NO/c1-2-3-4-5-6-17-7-8-19-14-20(10-9-18(19)13-17)21-11-12-22(23,15-21)16-24/h9-10,14,17,21,24H,2-8,11-13,15-16,23H2,1H3/t17-,21+,22-/m1/s1

Property Name	Value
Molecular Formula	C22H35NO
Molecular Weight	329.53
AlogP	4.72
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	46.25
Molecular species	BASE
Aromatic Rings	1.0
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C22H35NO

Molecular Weight

329.53

AlogP

4.72

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

46.25

Molecular species

BASE

Aromatic Rings

1.0

Heavy Atoms

24.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel	-	-	-	-	36

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	-	-	-	36
Mus musculus	-	-	-	-	52-90

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

Mus musculus

52-90

Resources	Reference
ChEMBL	CHEMBL3806158
DrugBank	DB15214
FDA SRS	KJ9D084FO4
PubChem	77050638
SureChEMBL	SCHEMBL15953811

Resources

Reference

ChEMBL

DrugBank

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

BMS-986104

Structure

Physicochemical Descriptors

Pharmacology

Cross References