CROLIBULIN

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category UNKNOWN
UNII 9ENT43KY91
EPA CompTox DTXSID10142925

Structure

InChI Key JXONINOYTKKXQQ-CQSZACIVSA-N
Smiles COc1cc([C@H]2C(C#N)=C(N)Oc3c2ccc(N)c3N)cc(Br)c1OC
InChI
InChI=1S/C18H17BrN4O3/c1-24-13-6-8(5-11(19)17(13)25-2)14-9-3-4-12(21)15(22)16(9)26-18(23)10(14)7-20/h3-6,14H,21-23H2,1-2H3/t14-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H17BrN4O3
Molecular Weight 417.26
AlogP 2.85
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 129.54
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 26.0

Bioactivity

Mechanism of Action Action Reference
Tubulin inhibitor INHIBITOR PubMed
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
Assay Description Organism Bioactivity Reference
Antiproliferative activity against human HT-29 cells after 72 hrs by MTT assay Homo sapiens 550.0 nM
Antiproliferative activity against human H460 cells after 72 hrs by MTT assay Homo sapiens 30.0 nM
Antiproliferative activity against human A549 cells after 72 hrs by MTT assay Homo sapiens 390.0 nM
Antiproliferative activity against human MKN45 cells after 72 hrs by MTT assay Homo sapiens 170.0 nM

Cross References

Resources Reference
ChEMBL CHEMBL2103852
DrugBank DB12925
FDA SRS 9ENT43KY91
PDB BG0
PubChem 23649181
SureChEMBL SCHEMBL1750575
ZINC ZINC000038153934
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