General Information of Drug (ID: DMMESBW)

Drug Name
PMID20005102C1
Synonyms GTPL8181; BDBM50305878; B99
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) 463.5
Topological Polar Surface Area (xlogp) 4.4
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C28H25N5O2
IUPAC Name
(2S)-1-[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)pyridin-3-yl]oxy-3-(1H-indol-3-yl)propan-2-amine
Canonical SMILES
CC1=C2C=C(C=CC2=NN1)C3=C(N=CC(=C3)OC[C@H](CC4=CNC5=CC=CC=C54)N)C6=COC=C6
InChI
InChI=1S/C28H25N5O2/c1-17-24-11-18(6-7-27(24)33-32-17)25-12-22(14-31-28(25)19-8-9-34-15-19)35-16-21(29)10-20-13-30-26-5-3-2-4-23(20)26/h2-9,11-15,21,30H,10,16,29H2,1H3,(H,32,33)/t21-/m0/s1
InChIKey
XONRTPBYDAFIRW-NRFANRHFSA-N
Cross-matching ID
PubChem CID
46225540
TTD ID
D0L2WP

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Fungal Protein kinase A (Fung ypkA) TTYVI76 Q56921_YEREN Inhibitor [1]
PAK-1 protein kinase (PAK1) TTFN95D PAK1_HUMAN Inhibitor [1]
Phosphoinositide dependent protein kinase-1 (PDPK1) TT9QBI6 PDPK1_HUMAN Inhibitor [1]
RAC-alpha serine/threonine-protein kinase (AKT1) TTWTSCV AKT1_HUMAN Inhibitor [1]
RAC-beta serine/threonine-protein kinase (AKT2) TTH24WI AKT2_HUMAN Inhibitor [1]
RAC-gamma serine/threonine-protein kinase (AKT3) TTAZ05C AKT3_HUMAN Inhibitor [1]
Ribosomal protein S6 kinase beta-1 (S6K1) TTG0U4H KS6B1_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
RAC-alpha serine/threonine-protein kinase (AKT1) DTT AKT1 2.63E-29 0.65 1.45
RAC-gamma serine/threonine-protein kinase (AKT3) DTT AKT3 6.79E-01 -0.02 -0.08
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

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