Details of the Drug

General Information of Drug (ID: DM8FD3Z)

Drug Name
HG-9-91-01
Synonyms HY-15776
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): 2 Molecular Weight (mw) 567.7
Logarithm of the Partition Coefficient (xlogp) 5.3
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C32H37N7O3
IUPAC Name
1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea
Canonical SMILES
CC1=C(C(=CC=C1)C)NC(=O)N(C2=C(C=C(C=C2)OC)OC)C3=NC=NC(=C3)NC4=CC=C(C=C4)N5CCN(CC5)C
InChI
InChI=1S/C32H37N7O3/c1-22-7-6-8-23(2)31(22)36-32(40)39(27-14-13-26(41-4)19-28(27)42-5)30-20-29(33-21-34-30)35-24-9-11-25(12-10-24)38-17-15-37(3)16-18-38/h6-14,19-21H,15-18H2,1-5H3,(H,36,40)(H,33,34,35)
InChIKey
UYUHRKLITDJEHB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
78357808
ChEBI ID
CHEMBL4553284
TTD ID
D03YVB
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Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Salt-inducible kinase 1 (SIK1) TT1H6LC SIK1_HUMAN Inhibitor [1]
Salt-inducible kinase 2 (SIK2) TTCUGZR SIK2_HUMAN Inhibitor [1]
SIK family kinase 3 (SIK3) TTW6L4V SIK3_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Phosphorylation of CRTC3 by the salt-inducible kinases controls the interconversion of classically activated and regulatory macrophages. Proc Natl Acad Sci U S A. 2012 Oct 16;109(42):16986-91.