Details of the Drug

General Information of Drug (ID: DMKM6BY)

Drug Name
Cyclopenta[d]pyrimidine derivative 1
Synonyms PMID28270010-Compound-Figure28
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 450.5
Topological Polar Surface Area (xlogp) 3.8
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C23H27FN8O
IUPAC Name
N-(6-fluoropyridin-3-yl)-1-[4-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
Canonical SMILES
CC(C)C1=CC(=NN1)NC2=NC(=NC3=C2CCC3)N4CCCC4C(=O)NC5=CN=C(C=C5)F
InChI
InChI=1S/C23H27FN8O/c1-13(2)17-11-20(31-30-17)28-21-15-5-3-6-16(15)27-23(29-21)32-10-4-7-18(32)22(33)26-14-8-9-19(24)25-12-14/h8-9,11-13,18H,3-7,10H2,1-2H3,(H,26,33)(H2,27,28,29,30,31)
InChIKey
GZDATWXVIVEVAM-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
76283234
TTD ID
D0NS6S

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
BDNF/NT-3 growth factors receptor (TrkB) TTKN7QR NTRK2_HUMAN Inhibitor [1]
NT-3 growth factor receptor (TrkC) TTXABCW NTRK3_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
NT-3 growth factor receptor (TrkC) DTT NTRK3 7.06E-04 -0.14 -0.43
BDNF/NT-3 growth factors receptor (TrkB) DTT NTRK2 3.06E-01 -0.15 -0.31
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Tropomyosin receptor kinase inhibitors: an updated patent review for 2010-2016 - Part I.Expert Opin Ther Pat. 2017 Jun;27(6):733-751.
2 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health Human Services. 2019
3 2018 FDA drug approvals.Nat Rev Drug Discov. 2019 Feb;18(2):85-89.
4 MK-2461, a novel multitargeted kinase inhibitor, preferentially inhibits the activated c-Met receptor. Cancer Res. 2010 Feb 15;70(4):1524-33.
5 Tropomyosin receptor kinase inhibitors: an updated patent review for 2010-2016 - Part II.Expert Opin Ther Pat. 2017 Jul;27(7):831-849.