EcoDrugPlus


Synonyms	Celivarone K45001587E SSR149744C Ssr149744 UNII-K45001587E
Status
Molecule Category	UNKNOWN
UNII	K45001587E

Synonyms

Celivarone

K45001587E

SSR149744C

Ssr149744

UNII-K45001587E

Status

Molecule Category

UNKNOWN

UNII

K45001587E


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


InChI Key	ZCENNVQCOZQSGH-UHFFFAOYSA-N
Smiles	CCCCc1oc2ccc(C(=O)OC(C)C)cc2c1C(=O)c1ccc(CCCN(CCCC)CCCC)cc1
InChI	InChI=1S/C34H47NO4/c1-6-9-14-31-32(29-24-28(19-20-30(29)39-31)34(37)38-25(4)5)33(36)27-17-15-26(16-18-27)13-12-23-35(21-10-7-2)22-11-8-3/h15-20,24-25H,6-14,21-23H2,1-5H3

InChI Key

ZCENNVQCOZQSGH-UHFFFAOYSA-N

Smiles

CCCCc1oc2ccc(C(=O)OC(C)C)cc2c1C(=O)c1ccc(CCCN(CCCC)CCCC)cc1

InChI

InChI=1S/C34H47NO4/c1-6-9-14-31-32(29-24-28(19-20-30(29)39-31)34(37)38-25(4)5)33(36)27-17-15-26(16-18-27)13-12-23-35(21-10-7-2)22-11-8-3/h15-20,24-25H,6-14,21-23H2,1-5H3

Property Name	Value
Molecular Formula	C34H47NO4
Molecular Weight	533.75
AlogP	8.41
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	17.0
Polar Surface Area	59.75
Molecular species	BASE
Aromatic Rings	3.0
Heavy Atoms	39.0

Property Name

Value

Molecular Formula

C34H47NO4

Molecular Weight

533.75

AlogP

8.41

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

17.0

Polar Surface Area

59.75

Molecular species

BASE

Aromatic Rings

3.0

Heavy Atoms

39.0

Resources	Reference
ChEMBL	CHEMBL3707403
DrugBank	DB16012
FDA SRS	K45001587E
PubChem	9807128
SureChEMBL	SCHEMBL3251183
ZINC	ZINC000003816429

Resources

Reference

ChEMBL

DrugBank

FDA SRS

PubChem

SureChEMBL

ZINC


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).

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).

CELIVARONE

Structure

Physicochemical Descriptors

Cross References