EcoDrugPlus


Synonyms	Lecozotan
Status
Molecule Category	Free-form
UNII	48854OTZ5E

Synonyms

Lecozotan

Status

Molecule Category

Free-form

UNII

48854OTZ5E


InChI Key	NRPQELCNMADTOZ-OAQYLSRUSA-N
Smiles	C[C@H](CN(C(=O)c1ccc(C#N)cc1)c1ccccn1)N1CCN(c2cccc3c2OCCO3)CC1
InChI	InChI=1S/C28H29N5O3/c1-21(31-13-15-32(16-14-31)24-5-4-6-25-27(24)36-18-17-35-25)20-33(26-7-2-3-12-30-26)28(34)23-10-8-22(19-29)9-11-23/h2-12,21H,13-18,20H2,1H3/t21-/m1/s1

InChI Key

NRPQELCNMADTOZ-OAQYLSRUSA-N

Smiles

C[C@H](CN(C(=O)c1ccc(C#N)cc1)c1ccccn1)N1CCN(c2cccc3c2OCCO3)CC1

InChI

InChI=1S/C28H29N5O3/c1-21(31-13-15-32(16-14-31)24-5-4-6-25-27(24)36-18-17-35-25)20-33(26-7-2-3-12-30-26)28(34)23-10-8-22(19-29)9-11-23/h2-12,21H,13-18,20H2,1H3/t21-/m1/s1

Property Name	Value
Molecular Formula	C28H29N5O3
Molecular Weight	483.57
AlogP	3.58
Hydrogen Bond Acceptor	7.0
Number of Rotational Bond	6.0
Polar Surface Area	81.93
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C28H29N5O3

Molecular Weight

483.57

AlogP

3.58

Hydrogen Bond Acceptor

7.0

Number of Rotational Bond

6.0

Polar Surface Area

81.93

Molecular species

NEUTRAL

Aromatic Rings

3.0

Heavy Atoms

36.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Serotonin receptor	-	25-42	-	1.6	-

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Serotonin receptor

25-42

1.6

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	25-42	-	1.6	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

25-42

1.6

Resources	Reference
ChEMBL	CHEMBL372205
DrugBank	DB12540
FDA SRS	48854OTZ5E
PubChem	10116877
SureChEMBL	SCHEMBL2881511

Resources

Reference

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, 2025, gkaf1251 Read...

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

Last update: Monday, 3 November 2025

LECOZOTAN

Structure

Physicochemical Descriptors

Pharmacology

Cross References