LY377604

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Search structure


Synonyms	LY-377604 Ly-377604 Ly377604
Status
Molecule Category	UNKNOWN
UNII	OCC6TB3P6K
EPA CompTox	DTXSID20174419


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

Structure


InChI Key	RBSGUQYXRDKPAE-QFIPXVFZSA-N
Smiles	CC(C)(Cc1ccc(Oc2ccc(C(N)=O)cn2)cc1)NC[C@H](O)COc1cccc2[nH]c3ccccc3c12
InChI	InChI=1S/C31H32N4O4/c1-31(2,16-20-10-13-23(14-11-20)39-28-15-12-21(17-33-28)30(32)37)34-18-22(36)19-38-27-9-5-8-26-29(27)24-6-3-4-7-25(24)35-26/h3-15,17,22,34-36H,16,18-19H2,1-2H3,(H2,32,37)/t22-/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C31H32N4O4
Molecular Weight	524.62
AlogP	4.96
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	11.0
Polar Surface Area	122.49
Molecular species	BASE
Aromatic Rings	5.0
Heavy Atoms	39.0

Bioactivity

Mechanism of Action	Action	Reference
Beta-1 adrenergic receptor antagonist	ANTAGONIST	PubMed


Protein: Beta-2 adrenergic receptor Description: Beta-2 adrenergic receptor Organism : Homo sapiens P07550 ENSG00000169252











Protein: Beta-1 adrenergic receptor Description: Beta-1 adrenergic receptor Organism : Homo sapiens P08588 ENSG00000043591










Protein: Beta-3 adrenergic receptor Description: Beta-3 adrenergic receptor Organism : Homo sapiens P13945 ENSG00000188778

Cross References

Resources	Reference
ChEMBL	CHEMBL2012520
DrugBank	DB12858
FDA SRS	OCC6TB3P6K
SureChEMBL	SCHEMBL2920383
ZINC	ZINC000002005848

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).