EcoDrugPlus


Molecule Category	Salt-form
Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Molecule Category

Salt-form

Source

Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


InChI Key	KBMNQYDZBKKKPH-UHFFFAOYSA-N
Smiles	Cl.Oc1cc2CCNC(Cc3ccc(cc3)c4ccccc4)c2cc1O
InChI	InChI=1S/C22H21NO2.ClH/c24-21-13-18-10-11-23-20(19(18)14-22(21)25)12-15-6-8-17(9-7-15)16-4-2-1-3-5-16;/h1-9,13-14,20,23-25H,10-12H2;1H

InChI Key

KBMNQYDZBKKKPH-UHFFFAOYSA-N

Smiles

Cl.Oc1cc2CCNC(Cc3ccc(cc3)c4ccccc4)c2cc1O

InChI

InChI=1S/C22H21NO2.ClH/c24-21-13-18-10-11-23-20(19(18)14-22(21)25)12-15-6-8-17(9-7-15)16-4-2-1-3-5-16;/h1-9,13-14,20,23-25H,10-12H2;1H

Property Name	Value
Molecular Formula	C22H22ClNO2
Molecular Weight	367.87
AlogP	4.41
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	52.48
Molecular species	BASE
Aromatic Rings	3.0
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C22H22ClNO2

Molecular Weight

367.87

AlogP

4.41

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

52.48

Molecular species

BASE

Aromatic Rings

3.0

Heavy Atoms

25.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Rattus norvegicus	1500-27400	-	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Rattus norvegicus

1500-27400

Resources	Reference
ChEMBL	CHEMBL534720
PubChem	16086502
SureChEMBL	SCHEMBL3544374

Resources

Reference

ChEMBL

CHEMBL534720

PubChem

16086502

SureChEMBL

SCHEMBL3544374

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, 2025, gkaf1251 Read...

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

Last update: Monday, 3 November 2025

RAC-1-BIPHENYL-4-YLMETHYL-1,2,3,4-TETRAHYDROISOQUINOLINE-6,7-DIOL HYDROCHLORIDE

Structure

Physicochemical Descriptors

Pharmacology

Cross References