LONAFARNIB

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Synonyms
Status
Molecule Category Free-form
UNII IOW153004F
EPA CompTox DTXSID90172927

Structure

InChI Key DHMTURDWPRKSOA-RUZDIDTESA-N
Smiles NC(=O)N1CCC(CC(=O)N2CCC([C@H]3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CC1
InChI
InChI=1S/C27H31Br2ClN4O2/c28-20-12-19-2-1-18-13-21(30)14-22(29)24(18)25(26(19)32-15-20)17-5-9-33(10-6-17)23(35)11-16-3-7-34(8-4-16)27(31)36/h12-17,25H,1-11H2,(H2,31,36)/t25-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H31Br2ClN4O2
Molecular Weight 638.83
AlogP 5.91
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 79.53
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 36.0

Pharmacology

Mechanism of Action Action Reference
Protein farnesyltransferase inhibitor INHIBITOR PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Transferase
100 1.9-10 - - 100
Other cytosolic protein
- 70 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Bos taurus
- 7.8-8.3 - - -
Cercopithecidae
- 10-75 - - -
Homo sapiens
- 1.9-500 - - -
Mus musculus
100-160 - - - 100
Rattus norvegicus
- 1.9-100 - - -
monkey
- 1.9 - - -

Target Conservation

Protein: Protein farnesyltransferase
Description: Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha
Organism : Homo sapiens
P49354 ENSG00000168522
Protein: Protein farnesyltransferase
Description: Protein farnesyltransferase subunit beta
Organism : Homo sapiens
P49356 ENSG00000257365

Cross References

Resources Reference
ChEBI 47097
ChEMBL CHEMBL298734
DrugBank DB06448
FDA SRS IOW153004F
Guide to Pharmacology 8024
PDB 336
PharmGKB PA166129466
PubChem 148195
SureChEMBL SCHEMBL19032
ZINC ZINC000003950115
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