Details of the Drug

General Information of Drug (ID: DMZM6FW)

Drug Name
Oxazolyl methylthiothiazole derivative 1
Synonyms PMID26161698-Compound-52
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 504.6
Logarithm of the Partition Coefficient (xlogp) 3.6
Rotatable Bond Count (rotbonds) 12
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C23H28N4O5S2
IUPAC Name
4-[4-[2-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]-N-hydroxybutanamide
Canonical SMILES
CC(C)(C)C1=CN=C(O1)CSC2=CN=C(S2)NC(=O)CC3=CC=C(C=C3)OCCCC(=O)NO
InChI
InChI=1S/C23H28N4O5S2/c1-23(2,3)17-12-24-20(32-17)14-33-21-13-25-22(34-21)26-19(29)11-15-6-8-16(9-7-15)31-10-4-5-18(28)27-30/h6-9,12-13,30H,4-5,10-11,14H2,1-3H3,(H,27,28)(H,25,26,29)
InChIKey
VGEVFXUUILGVIP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
25195503
ChEBI ID
CHEMBL3944861
TTD ID
D0M5DX
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cyclin-dependent kinase 1 (CDK1) TTH6V3D CDK1_HUMAN Inhibitor [1]
Cyclin-dependent kinase 2 (CDK2) TT7HF4W CDK2_HUMAN Inhibitor [1]
Cyclin-dependent kinase 3 (CDK3) TTMYWL7 CDK3_HUMAN Inhibitor [1]
Cyclin-dependent kinase 4 (CDK4) TT0PG8F CDK4_HUMAN Inhibitor [1]
Cyclin-dependent kinase 6 (CDK6) TTO0FDJ CDK6_HUMAN Inhibitor [1]
Cyclin-dependent kinase 7 (CDK7) TTQYF7G CDK7_HUMAN Inhibitor [1]
Cyclin-dependent kinase 9 (CDK9) TT1LVF2 CDK9_HUMAN Inhibitor [1]
Histone deacetylase (HDAC) TTBH0VX NOUNIPROTAC Inhibitor [1]
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Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Cyclin-dependent kinase 1 (CDK1) DTT CDK1 5.27E-108 1.97 3.12
Cyclin-dependent kinase 2 (CDK2) DTT CDK2 2.28E-06 0.12 0.19
Cyclin-dependent kinase 9 (CDK9) DTT CDK9 4.38E-01 -0.04 -0.1
Cyclin-dependent kinase 4 (CDK4) DTT CDK4 3.30E-72 0.65 2.39
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Cyclin-dependent kinase inhibitors for cancer therapy: a patent review (2009 - 2014).Expert Opin Ther Pat. 2015;25(9):953-70.