Details of the Drug

General Information of Drug (ID: DMOBFAU)

• Drug Name: Quinazoline derivative 1
• Synonyms: PMID25482888-Compound-68
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 945.1
  Logarithm of the Partition Coefficient (xlogp); 2.7
  Rotatable Bond Count (rotbonds); 10
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 13
• Chemical Identifiers:
  Formula: C50H56N16O4
  IUPAC Name: 8-[(3R)-3-aminopiperidin-1-yl]-1-[[4-[[2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]quinazolin-4-yl]methyl]-4-methyl-1H-quinazolin-2-yl]methyl]-7-but-2-ynyl-3-methylpurine-2,6-dione
  Canonical SMILES: CC#CCN1C2=C(N=C1N3CCC[C@H](C3)N)N(C(=O)N(C2=O)CC4=NC(C5=CC=CC=C5N4)(C)CC6=NC(=NC7=CC=CC=C76)CN8C(=O)C9=C(N=C(N9CC#CC)N1CCC[C@H](C1)N)N(C8=O)C)C
  InChI: InChI=1S/C50H56N16O4/c1-6-8-24-63-40-42(56-46(63)61-22-14-16-31(51)27-61)59(4)48(69)65(44(40)67)29-38-53-35-20-12-10-18-33(35)37(55-38)26-50(3)34-19-11-13-21-36(34)54-39(58-50)30-66-45(68)41-43(60(5)49(66)70)57-47(64(41)25-9-7-2)62-23-15-17-32(52)28-62/h10-13,18-21,31-32H,14-17,22-30,51-52H2,1-5H3,(H,54,58)/t31-,32-,50?/m1/s1
  InChIKey: CEWRYIAJQLCIAT-BZDWUGKRSA-N
• Cross-matching ID:
  PubChem CID: 71487629
  TTD ID: D05HLQ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Dipeptidyl peptidase 4 (DPP-4)	TTDIGC1	DPP4_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Dipeptidyl peptidase 4 (DPP-4)	DTT	DPP4	9.54E-01	-0.27	-1.85

References

• [1] DPP-4 inhibitors: a patent review (2012 - 2014).Expert Opin Ther Pat. 2015 Feb;25(2):209-36.