Details of the Drug

General Information of Drug (ID: DM4XJST)

Drug Name
PMID25726713-Compound-38
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 617.6
Logarithm of the Partition Coefficient (xlogp) 5.4
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 11
Chemical Identifiers
Formula
C32H30F3N7O3
IUPAC Name
N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[9-methyl-6-[4-(trifluoromethoxy)phenyl]purin-2-yl]amino]benzamide
Canonical SMILES
CC1=C(C=C(C=C1)CN2CCOCC2)NC(=O)C3=CC=C(C=C3)NC4=NC(=C5C(=N4)N(C=N5)C)C6=CC=C(C=C6)OC(F)(F)F
InChI
InChI=1S/C32H30F3N7O3/c1-20-3-4-21(18-42-13-15-44-16-14-42)17-26(20)38-30(43)23-5-9-24(10-6-23)37-31-39-27(28-29(40-31)41(2)19-36-28)22-7-11-25(12-8-22)45-32(33,34)35/h3-12,17,19H,13-16,18H2,1-2H3,(H,38,43)(H,37,39,40)
InChIKey
RXPJNNAJKCJKEX-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
118706742
TTD ID
D0C4PD

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Smoothened homolog (SMO) TT8J1S3 SMO_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Smoothened homolog (SMO) DTT SMO 4.01E-06 -0.18 -0.35
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Hedgehog inhibitors: a patent review (2013 - present).Expert Opin Ther Pat. 2015 May;25(5):549-65.