TOP-1288

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 19ZTZ9YC4O

Structure
InChI Key FWXVGKSWZJEPQI-UHFFFAOYSA-N
Smile C#Cc1cc(Nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NS(C)(=O)=O)c4OC)c4ccccc34)n2)cc(C(=O)NCCOCCOCCOC)c1
InChI
InChI=1S/C43H49N7O9S/c1-8-28-23-29(40(51)44-17-18-57-21-22-58-20-19-55-5)25-31(24-28)46-41-45-16-15-38(49-41)59-37-14-13-34(32-11-9-10-12-33(32)37)47-42(52)48-35-26-30(43(2,3)4)27-36(39(35)56-6)50-60(7,53)54/h1,9-16,23-27,50H,17-22H2,2-7H3,(H,44,51)(H,45,46,49)(H2,47,48,52)

Physicochemical Descriptors

Property Name Value
Molecular Formula C43H49N7O9S
Molecular Weight 839.97
AlogP 6.88
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 19.0
Polar Surface Area 200.36
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 60.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 3 Cytochrome P450 family 3A Cytochrome P450 3A4
- 7800 - - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase GSK family
- 411-411 - - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase MAPK family CMGC protein kinase p38 subfamily
- 224-224 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Src family
- 24-24 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Syk family
- 591-591 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Colitis, Ulcerative 2 D003093 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL3681949
DrugBank DB14839
FDA SRS 19ZTZ9YC4O
PubChem 81689783
SureChEMBL SCHEMBL16106446
ZINC ZINC000169711318
CONTENTS