ABT-751

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
UNII WDT5V5OB9F

Structure

InChI Key URCVCIZFVQDVPM-UHFFFAOYSA-N
Smiles COc1ccc(S(=O)(=O)Nc2cccnc2Nc2ccc(O)cc2)cc1
InChI
InChI=1S/C18H17N3O4S/c1-25-15-8-10-16(11-9-15)26(23,24)21-17-3-2-12-19-18(17)20-13-4-6-14(22)7-5-13/h2-12,21-22H,1H3,(H,19,20)

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H17N3O4S
Molecular Weight 371.42
AlogP 3.34
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 100.55
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 26.0

Pharmacology

Mechanism of Action Action Reference
Tubulin beta inhibitor INHIBITOR PubMed PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Structural protein
- - - - 39-96.3
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Bos taurus
- - - - 40.2-71.6
Homo sapiens
- 143-960 - - 5.97-96.3
Mus musculus
- 160-190 - - -
Sus scrofa
- - - - 39-68

Target Conservation

Protein: Tubulin beta
Description: Tubulin beta 8B
Organism : Homo sapiens
A6NNZ2 ENSG00000173213
Protein: Tubulin beta
Description: Tubulin beta-4A chain
Organism : Homo sapiens
P04350 ENSG00000104833
Protein: Tubulin beta
Description: Tubulin beta chain
Organism : Homo sapiens
P07437 ENSG00000196230
Protein: Tubulin beta
Description: Tubulin beta-4B chain
Organism : Homo sapiens
P68371 ENSG00000188229
Protein: Tubulin beta
Description: Tubulin beta-3 chain
Organism : Homo sapiens
Q13509 ENSG00000258947
Protein: Tubulin beta
Description: Tubulin beta-2A chain
Organism : Homo sapiens
Q13885 ENSG00000137267
Protein: Tubulin beta
Description: Tubulin beta-8 chain
Organism : Homo sapiens
Q3ZCM7 ENSG00000261456
Protein: Tubulin beta
Description: Tubulin beta-6 chain
Organism : Homo sapiens
Q9BUF5 ENSG00000176014
Protein: Tubulin beta
Description: Tubulin beta-2B chain
Organism : Homo sapiens
Q9BVA1 ENSG00000137285
Protein: Tubulin beta
Description: Tubulin beta-1 chain
Organism : Homo sapiens
Q9H4B7 ENSG00000101162

Cross References

Resources Reference
ChEBI 95043
ChEMBL CHEMBL20684
DrugBank DB12254
FDA SRS WDT5V5OB9F
PDB E70
PubChem 3035714
SureChEMBL SCHEMBL111645
ZINC ZINC000000598089
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