LEFAMULIN

Search structure
Synonyms:
Status: Approved (2019)
Entry Type: Small molecule
Molecule Category: Parent
ATC: J01XX12
UNII: 21904A5386

Structure
InChI Key KPVIXBKIJXZQJX-FCEONZPQSA-N
Smile 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

Physicochemical Descriptors

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

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 3 Cytochrome P450 family 3A Cytochrome P450 3A4
- 4430-4650 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Pneumonia 3 D011014 ClinicalTrials

Related Entries

Scaffolds

Salt

Cross References

Resources Reference
CAS NUMBER 1061337-51-6
ChEMBL CHEMBL3291398
DrugCentral 5348
FDA SRS 21904A5386
Guide to Pharmacology 10824
PDB 62B
PubChem 25185057
SureChEMBL SCHEMBL19766421
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