EcoDrugPlus


Synonyms	Spiradoline
Status
Molecule Category	UNKNOWN
UNII	N18ZH0M4NP

Synonyms

Spiradoline

Status

Molecule Category

UNKNOWN

UNII

N18ZH0M4NP


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


InChI Key	NYKCGQQJNVPOLU-UHFFFAOYSA-N
Smiles	CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C1CCC2(CCCO2)CC1N1CCCC1
InChI	InChI=1S/C22H30Cl2N2O2/c1-25(21(27)14-16-5-6-17(23)18(24)13-16)19-7-9-22(8-4-12-28-22)15-20(19)26-10-2-3-11-26/h5-6,13,19-20H,2-4,7-12,14-15H2,1H3

InChI Key

NYKCGQQJNVPOLU-UHFFFAOYSA-N

Smiles

CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C1CCC2(CCCO2)CC1N1CCCC1

InChI

InChI=1S/C22H30Cl2N2O2/c1-25(21(27)14-16-5-6-17(23)18(24)13-16)19-7-9-22(8-4-12-28-22)15-20(19)26-10-2-3-11-26/h5-6,13,19-20H,2-4,7-12,14-15H2,1H3

Property Name	Value
Molecular Formula	C22H30Cl2N2O2
Molecular Weight	425.4
AlogP	4.56
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	4.0
Polar Surface Area	32.78
Molecular species	BASE
Aromatic Rings	1.0
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C22H30Cl2N2O2

Molecular Weight

425.4

AlogP

4.56

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

4.0

Polar Surface Area

32.78

Molecular species

BASE

Aromatic Rings

1.0

Heavy Atoms

28.0

Resources	Reference
ChEMBL	CHEMBL118865
FDA SRS	N18ZH0M4NP
Guide to Pharmacology	1653
PubChem	55652
SureChEMBL	SCHEMBL4545384

Resources

Reference

ChEMBL

CHEMBL118865

FDA SRS

N18ZH0M4NP

Guide to Pharmacology

1653

PubChem

55652

SureChEMBL

SCHEMBL4545384


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).

SPIRADOLINE

Structure

Physicochemical Descriptors

Cross References