MK-3281

Search structure
Synonyms:
Status: Phase 1
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 3593C180JO

Structure
InChI Key YQUCBFIQSJVCOR-JOCHJYFZSA-N
Smile CN(C)CCN(C)[C@H]1COc2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2C1
InChI
InChI=1S/C29H37N3O3/c1-30(2)15-16-31(3)22-18-32-25-17-21(29(33)34)13-14-23(25)27(20-9-5-4-6-10-20)28(32)24-11-7-8-12-26(24)35-19-22/h7-8,11-14,17,20,22H,4-6,9-10,15-16,18-19H2,1-3H3,(H,33,34)/t22-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H37N3O3
Molecular Weight 475.63
AlogP 5.31
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 57.94
Molecular species ZWITTERION
Aromatic Rings 3.0
Heavy Atoms 35.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase PKC family AGC protein kinase PKC alpha subfamily
- 59000 - - -
Enzyme Protease Metallo protease Metallo protease MAM clan Metallo protease M10A subfamily
- 8300 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Hepatitis C 1 D006526 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL1233524
FDA SRS 3593C180JO
PDB IB8
PubChem 49800096
SureChEMBL SCHEMBL3073622
ZINC ZINC000058661211
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