Details of the Drug

General Information of Drug (ID: DM2YAPJ)

• Drug Name: PMID28270010-Compound-Figure5-1
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 512.6
  Logarithm of the Partition Coefficient (xlogp); 3.8
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C29H32N6O3
  IUPAC Name: 4-[3-amino-4-(oxan-4-yloxy)-1H-indazol-6-yl]-2-(4-phenylpiperazin-1-yl)benzamide
  Canonical SMILES: C1COCCC1OC2=CC(=CC3=C2C(=NN3)N)C4=CC(=C(C=C4)C(=O)N)N5CCN(CC5)C6=CC=CC=C6
  InChI: InChI=1S/C29H32N6O3/c30-28-27-24(32-33-28)16-20(18-26(27)38-22-8-14-37-15-9-22)19-6-7-23(29(31)36)25(17-19)35-12-10-34(11-13-35)21-4-2-1-3-5-21/h1-7,16-18,22H,8-15H2,(H2,31,36)(H3,30,32,33)
  InChIKey: UDESEJHYZQLNDD-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 118256282
  TTD ID: D0J9ZG

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]
Tropomyosin-related kinase A (TrkA)	TTTDVOJ	NTRK1_HUMAN	Inhibitor	[1]

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
Tropomyosin-related kinase A (TrkA)	DTT	NTRK1	8.72E-01	-0.04	-0.22
BDNF/NT-3 growth factors receptor (TrkB)	DTT	NTRK2	3.06E-01	-0.15	-0.31

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.