EcoDrugPlus


Synonyms	Aplindore
Status
Molecule Category	UNKNOWN
UNII	Q5O76TA0ML

Synonyms

Aplindore

Status

Molecule Category

UNKNOWN

UNII

Q5O76TA0ML


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


InChI Key	DYJIKHYBKVODAC-ZDUSSCGKSA-N
Smiles	O=C1Cc2c(ccc3c2O[C@@H](CNCc2ccccc2)CO3)N1
InChI	InChI=1S/C18H18N2O3/c21-17-8-14-15(20-17)6-7-16-18(14)23-13(11-22-16)10-19-9-12-4-2-1-3-5-12/h1-7,13,19H,8-11H2,(H,20,21)/t13-/m0/s1

InChI Key

DYJIKHYBKVODAC-ZDUSSCGKSA-N

Smiles

O=C1Cc2c(ccc3c2O[C@@H](CNCc2ccccc2)CO3)N1

InChI

InChI=1S/C18H18N2O3/c21-17-8-14-15(20-17)6-7-16-18(14)23-13(11-22-16)10-19-9-12-4-2-1-3-5-12/h1-7,13,19H,8-11H2,(H,20,21)/t13-/m0/s1

Property Name	Value
Molecular Formula	C18H18N2O3
Molecular Weight	310.35
AlogP	2.11
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	59.59
Molecular species	BASE
Aromatic Rings	2.0
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C18H18N2O3

Molecular Weight

310.35

AlogP

2.11

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

59.59

Molecular species

BASE

Aromatic Rings

2.0

Heavy Atoms

23.0

Resources	Reference
ChEMBL	CHEMBL2110659
DrugBank	DB06620
FDA SRS	Q5O76TA0ML
PubChem	158784
SureChEMBL	SCHEMBL119499

Resources

Reference

ChEMBL

DrugBank

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).

APLINDORE

Structure

Physicochemical Descriptors

Cross References