EcoDrugPlus


Synonyms	BC-3781 Lefamulin
Status
Molecule Category	Free-form
ATC	J01XX12
UNII	21904A5386

Synonyms

BC-3781

Lefamulin

Status

Molecule Category

Free-form

ATC

J01XX12

UNII

21904A5386


InChI Key	KPVIXBKIJXZQJX-FCEONZPQSA-N
Smiles	C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2CC[C@@H](N)C[C@H]2O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChI	InChI=1S/C28H45NO5S/c1-6-26(4)14-22(34-23(32)15-35-21-8-7-18(29)13-20(21)31)27(5)16(2)9-11-28(17(3)25(26)33)12-10-19(30)24(27)28/h6,16-18,20-22,24-25,31,33H,1,7-15,29H2,2-5H3/t16-,17+,18-,20-,21-,22-,24+,25+,26-,27+,28+/m1/s1

InChI Key

KPVIXBKIJXZQJX-FCEONZPQSA-N

Smiles

C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2CC[C@@H](N)C[C@H]2O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O

InChI

InChI=1S/C28H45NO5S/c1-6-26(4)14-22(34-23(32)15-35-21-8-7-18(29)13-20(21)31)27(5)16(2)9-11-28(17(3)25(26)33)12-10-19(30)24(27)28/h6,16-18,20-22,24-25,31,33H,1,7-15,29H2,2-5H3/t16-,17+,18-,20-,21-,22-,24+,25+,26-,27+,28+/m1/s1

Property Name	Value
Molecular Formula	C28H45NO5S
Molecular Weight	507.74
AlogP	3.87
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	109.85
Molecular species	BASE
Aromatic Rings	0.0
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C28H45NO5S

Molecular Weight

507.74

AlogP

3.87

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

5.0

Polar Surface Area

109.85

Molecular species

BASE

Aromatic Rings

0.0

Heavy Atoms

35.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Wolbachia	205-220	-	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Wolbachia

205-220

Resources	Reference
ChEMBL	CHEMBL3291398
DrugCentral	5348
FDA SRS	21904A5386
Guide to Pharmacology	10824
PDB	62B
PubChem	25185057
SureChEMBL	SCHEMBL19766421

Resources

Reference

ChEMBL

CHEMBL3291398

DrugCentral

5348

FDA SRS

21904A5386

Guide to Pharmacology

PDB

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...

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Last update: Monday, 3 November 2025

LEFAMULIN

Structure

Physicochemical Descriptors

Pharmacology

Cross References