BMS-986104

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Search structure


Synonyms	Bms-986104
Status
Molecule Category	UNKNOWN
UNII	KJ9D084FO4


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


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

Physicochemical Descriptors

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

Assay Description	Organism	Bioactivity	Reference
Induction of lymphopenia in Balb/c mouse assessed as reduction of circulating lymphocytes at 0.5 mg/kg, po measured after 4 hrs relative to control	Mus musculus	52.0 %
Induction of lymphopenia in Balb/c mouse assessed as reduction of circulating lymphocytes at 0.5 mg/kg, po measured after 24 hrs relative to control	Mus musculus	68.0 %
Induction of lymphopenia in Balb/c mouse assessed as reduction of circulating lymphocytes at 30 mg/kg, po measured after 4 hrs relative to control	Mus musculus	88.0 %
Induction of lymphopenia in Balb/c mouse assessed as reduction of circulating lymphocytes at 30 mg/kg, po measured after 24 hrs relative to control	Mus musculus	90.0 %
Induction of lymphopenia in Balb/c mouse assessed as reduction of circulating lymphocytes at 1 mg/kg, po measured after 4 hrs relative to control	Mus musculus	52.0 %
Induction of lymphopenia in Balb/c mouse assessed as reduction of circulating lymphocytes at 1 mg/kg, po measured after 24 hrs relative to control	Mus musculus	68.0 %
Induction of lymphopenia in Balb/c mouse assessed as reduction of circulating lymphocytes at 10 mg/kg, po measured after 4 hrs relative to control	Mus musculus	80.0 %
Induction of lymphopenia in Balb/c mouse assessed as reduction of circulating lymphocytes at 10 mg/kg, po measured after 24 hrs relative to control	Mus musculus	90.0 %
Inhibition of human ERG expressed in HEK293 cells assessed as inhibition of peak tail current at 0.3 uM by patch clamp analysis	Homo sapiens	36.0 %

Cross References

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

CONTENTS

PREMIER has received funding from the 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 this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).