Details of the Drug

General Information of Drug (ID: DMTPGRO)

Drug Name
Indoline derivative 10
Synonyms PMID27646439-Compound-18
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 493.6
Logarithm of the Partition Coefficient (xlogp) 4.9
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C29H27N5O3
IUPAC Name
1-[5-[(6,7-dimethoxyquinazolin-4-yl)amino]-2,3-dihydroindol-1-yl]-2-(2-methyl-1H-indol-3-yl)ethanone
Canonical SMILES
CC1=C(C2=CC=CC=C2N1)CC(=O)N3CCC4=C3C=CC(=C4)NC5=NC=NC6=CC(=C(C=C65)OC)OC
InChI
InChI=1S/C29H27N5O3/c1-17-21(20-6-4-5-7-23(20)32-17)14-28(35)34-11-10-18-12-19(8-9-25(18)34)33-29-22-13-26(36-2)27(37-3)15-24(22)30-16-31-29/h4-9,12-13,15-16,32H,10-11,14H2,1-3H3,(H,30,31,33)
InChIKey
XPDZQQQJQXPBBO-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
86281829
ChEBI ID
CHEMBL3355037
TTD ID
D0RX8U
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
PRKR-like endoplasmic reticulum kinase (PERK) TT5OU0D E2AK3_HUMAN Inhibitor [1]
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References

1 Protein kinase R(PKR)-like endoplasmic reticulum kinase (PERK) inhibitors: a patent review (2010-2015).Expert Opin Ther Pat. 2017 Jan;27(1):37-48.