VACTOSERTIB

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Synonyms
Status
Molecule Category Free-form
UNII 6T4O391P5Y

Structure

InChI Key FJCDSQATIJKQKA-UHFFFAOYSA-N
Smiles Cc1cccc(-c2[nH]c(CNc3ccccc3F)nc2-c2ccc3ncnn3c2)n1
InChI
InChI=1S/C22H18FN7/c1-14-5-4-8-18(27-14)22-21(15-9-10-20-25-13-26-30(20)12-15)28-19(29-22)11-24-17-7-3-2-6-16(17)23/h2-10,12-13,24H,11H2,1H3,(H,28,29)

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H18FN7
Molecular Weight 399.43
AlogP 4.24
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 83.79
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 30.0

Pharmacology

Mechanism of Action Action Reference
TGF-beta receptor type I inhibitor INHIBITOR PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 1 Cytochrome P450 family 1A Cytochrome P450 1A2
- - - - 23.3
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2C Cytochrome P450 2C19
- - - - 30.7
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2C Cytochrome P450 2C9
- - - - 30.1
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2D Cytochrome P450 2D6
- - - - 14.6
Enzyme Cytochrome P450 Cytochrome P450 family 3 Cytochrome P450 family 3A Cytochrome P450 3A4
- - - - 44.8
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase VEGFR family
- 97 - - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase RIPK family
- 54 - - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase STKR family TKL protein kinase STKR Type 1 subfamily
- 7-16.5 - 6.296-20.59 -
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel
- - - - 1.79-76.6
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 7-97 - 6.296-20.59 1.79-76.6
Mus musculus
- 12.1 - - -

Target Conservation

Protein: TGF-beta receptor type I
Description: TGF-beta receptor type-1
Organism : Homo sapiens
P36897 ENSG00000106799

Cross References

Resources Reference
ChEMBL CHEMBL3260567
DrugBank DB15310
FDA SRS 6T4O391P5Y
Guide to Pharmacology 8107
SureChEMBL SCHEMBL250076
ZINC ZINC000113391423
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