EcoDrugPlus


Synonyms	Clomacran SKF-14336-D
Status
Molecule Category	UNKNOWN
UNII	5B1UZF65WW

Synonyms

Clomacran

SKF-14336-D

Status

Molecule Category

UNKNOWN

UNII

5B1UZF65WW


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


InChI Key	JFRLWWDJCFYFSU-UHFFFAOYSA-N
Smiles	CN(C)CCCC1c2ccccc2Nc2ccc(Cl)cc21
InChI	InChI=1S/C18H21ClN2/c1-21(2)11-5-7-14-15-6-3-4-8-17(15)20-18-10-9-13(19)12-16(14)18/h3-4,6,8-10,12,14,20H,5,7,11H2,1-2H3

InChI Key

JFRLWWDJCFYFSU-UHFFFAOYSA-N

Smiles

CN(C)CCCC1c2ccccc2Nc2ccc(Cl)cc21

InChI

InChI=1S/C18H21ClN2/c1-21(2)11-5-7-14-15-6-3-4-8-17(15)20-18-10-9-13(19)12-16(14)18/h3-4,6,8-10,12,14,20H,5,7,11H2,1-2H3

Property Name	Value
Molecular Formula	C18H21ClN2
Molecular Weight	300.83
AlogP	4.87
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	15.27
Molecular species	BASE
Aromatic Rings	2.0
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C18H21ClN2

Molecular Weight

300.83

AlogP

4.87

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

15.27

Molecular species

BASE

Aromatic Rings

2.0

Heavy Atoms

21.0

Resources	Reference
ChEBI	135273
ChEMBL	CHEMBL1615350
DrugCentral	3717
FDA SRS	5B1UZF65WW
PubChem	21382
SureChEMBL	SCHEMBL145026

Resources

Reference

ChEBI

ChEMBL

DrugCentral

FDA SRS

PubChem

SureChEMBL


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).

CLOMACRAN

Structure

Physicochemical Descriptors

Cross References