EcoDrugPlus


Synonyms	Aplindore
Status
Molecule Category	Free-form
UNII	Q5O76TA0ML
EPA CompTox	DTXSID60870185

Synonyms

Aplindore

Status

Molecule Category

Free-form

UNII

Q5O76TA0ML

EPA CompTox

DTXSID60870185


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
CAS NUMBER	189681-70-7
ChEMBL	CHEMBL2110659
DrugBank	DB06620
FDA SRS	Q5O76TA0ML
PubChem	158784
SureChEMBL	SCHEMBL119499

Resources

Reference

CAS NUMBER

ChEMBL

DrugBank

FDA SRS

PubChem

SureChEMBL

EcoDrug+ was developed under the PREMIER 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 EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 23^rd March 2026

APLINDORE

Structure

Physicochemical Descriptors

Cross References