LEXIBULIN

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
UNII 2GTU230HA1
EPA CompTox DTXSID10238675

Structure

InChI Key MTJHLONVHHPNSI-IBGZPJMESA-N
Smiles CCC[C@H](Nc1nc(-c2ccc(NC(=O)NCC)c(OC)c2)ncc1C)c1cccnc1
InChI
InChI=1S/C24H30N6O2/c1-5-8-19(18-9-7-12-25-15-18)28-22-16(3)14-27-23(30-22)17-10-11-20(21(13-17)32-4)29-24(31)26-6-2/h7,9-15,19H,5-6,8H2,1-4H3,(H2,26,29,31)(H,27,28,30)/t19-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H30N6O2
Molecular Weight 434.54
AlogP 4.95
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 9.0
Polar Surface Area 101.06
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 32.0

Pharmacology

Mechanism of Action Action Reference
Tubulin inhibitor INHIBITOR PubMed
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 60-356 - - -

Target Conservation

Protein: Tubulin
Description: Tubulin beta-4A chain
Organism : Homo sapiens
P04350 ENSG00000104833
Protein: Tubulin
Description: Tubulin beta chain
Organism : Homo sapiens
P07437 ENSG00000196230
Protein: Tubulin
Description: Tubulin alpha-3C chain
Organism : Homo sapiens
P0DPH7 ENSG00000198033
Protein: Tubulin
Description: Tubulin alpha-1B chain
Organism : Homo sapiens
P68363 ENSG00000123416
Protein: Tubulin
Description: Tubulin alpha-4A chain
Organism : Homo sapiens
P68366 ENSG00000127824
Protein: Tubulin
Description: Tubulin beta-4B chain
Organism : Homo sapiens
P68371 ENSG00000188229
Protein: Tubulin
Description: Tubulin beta-3 chain
Organism : Homo sapiens
Q13509 ENSG00000258947
Protein: Tubulin
Description: Tubulin beta-2A chain
Organism : Homo sapiens
Q13885 ENSG00000137267
Protein: Tubulin
Description: Tubulin beta-8 chain
Organism : Homo sapiens
Q3ZCM7 ENSG00000261456
Protein: Tubulin
Description: Tubulin alpha-3E chain
Organism : Homo sapiens
Q6PEY2 ENSG00000152086
Protein: Tubulin
Description: Tubulin alpha-1A chain
Organism : Homo sapiens
Q71U36 ENSG00000167552
Protein: Tubulin
Description: Tubulin alpha-1C chain
Organism : Homo sapiens
Q9BQE3 ENSG00000167553
Protein: Tubulin
Description: Tubulin beta-6 chain
Organism : Homo sapiens
Q9BUF5 ENSG00000176014
Protein: Tubulin
Description: Tubulin beta-2B chain
Organism : Homo sapiens
Q9BVA1 ENSG00000137285
Protein: Tubulin
Description: Tubulin beta-1 chain
Organism : Homo sapiens
Q9H4B7 ENSG00000101162

Cross References

Resources Reference
ChEBI 95005
ChEMBL CHEMBL552212
FDA SRS 2GTU230HA1
PDB LXL
PubChem 11351021
SureChEMBL SCHEMBL1122311
ZINC ZINC000043024000
CONTENTS