Details of the Drug

General Information of Drug (ID: DML8ZBR)

Drug Name
PMID17935989C25
Synonyms Kinome_2918; GTPL8122; BDBM50224883
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 471.9
Logarithm of the Partition Coefficient (xlogp) 2.7
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C20H18ClN7O3S
IUPAC Name
7-chloro-3-oxo-8-(1,3-thiazol-5-ylmethylamino)-11,16-dioxa-2,4,19,21-tetrazatricyclo[15.3.1.05,10]henicosa-1(20),5,7,9,17(21),18-hexaene-18-carbonitrile
Canonical SMILES
C1CCOC2=NC(=CN=C2C#N)NC(=O)NC3=CC(=C(C=C3OC1)NCC4=CN=CS4)Cl
InChI
InChI=1S/C20H18ClN7O3S/c21-13-5-15-17(6-14(13)24-9-12-8-23-11-32-12)30-3-1-2-4-31-19-16(7-22)25-10-18(27-19)28-20(29)26-15/h5-6,8,10-11,24H,1-4,9H2,(H2,26,27,28,29)
InChIKey
AZTMYWWWILJAKW-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44444843
TTD ID
D00ERW

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Checkpoint kinase-1 (CHK1) TTTU902 CHK1_HUMAN Inhibitor [1]
Muscle-specific kinase receptor (MUSK) TT6SA0X MUSK_HUMAN Inhibitor [1]
VEGFR1 messenger RNA (VEGFR1 mRNA) TT1VAUK VGFR1_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
VEGFR1 messenger RNA (VEGFR1 mRNA) DTT FLT1 1.64E-05 0.29 0.51
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Macrocyclic ureas as potent and selective Chk1 inhibitors: an improved synthesis, kinome profiling, structure-activity relationships, and prelimina... Bioorg Med Chem Lett. 2007 Dec 1;17(23):6593-601.