VACTOSERTIB

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 6T4O391P5Y

Structure
InChI Key FJCDSQATIJKQKA-UHFFFAOYSA-N
Smile 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

Action Mechanism of Action Reference
INHIBITOR TGF-beta receptor type I inhibitor
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 Hydrolase
- - - - 12.71
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase MAPK family CMGC protein kinase p38 subfamily
- 1720-2950 - - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase RIPK family
- 54-54 - - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase STKR family TKL protein kinase STKR Type 1 subfamily
- 3.7-41 - 6.296-20.59 -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase VEGFR family
- 97-97 - - -
Enzyme Transferase
- - - - -8.025-9.62
Enzyme
- 3.7-41 - 6.296-20.59 -8.025-9.62
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- - - - -1.86-3.14
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel
- 31040-31040 - - 1.79-76.6
Secreted protein
- 12.9 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Urinary Bladder Neoplasms 2 D001749 ClinicalTrials
Stomach Neoplasms 2 D013274 ClinicalTrials
Stomach Neoplasms 2 D013274 ClinicalTrials
Carcinoma, Non-Small-Cell Lung 2 D002289 ClinicalTrials
Myeloproliferative Disorders 2 D009196 ClinicalTrials
Myelodysplastic Syndromes 1 D009190 ClinicalTrials
Osteosarcoma 1 D012516 ClinicalTrials
Neoplasms 1 D009369 ClinicalTrials
Multiple Myeloma 1 D009101 ClinicalTrials
Pancreatic Neoplasms 1 D010190 ClinicalTrials
Desmoid Tumors 1 D018222 ClinicalTrials

Cross References

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