Details of the Drug

General Information of Drug (ID: DM1KBSV)

Drug Name

Macrocycle derivative 13

Synonyms

PMID28270010-Compound-Figure21-a

Indication

Disease Entry	ICD 11	Status	REF
Cell proliferative disorder	FB86	Patented	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

395.4

Logarithm of the Partition Coefficient (xlogp)

2.5

Rotatable Bond Count (rotbonds)

0

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C20H18FN5O3
IUPAC Name: 20-amino-14-fluoro-4,17-dimethyl-7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile
Canonical SMILES: CC1C2=C(C=CC(=C2)F)OCCOC3=NN(C(=C3C4=CC(=C(N=C4)N)O1)C#N)C
InChI: InChI=1S/C20H18FN5O3/c1-11-14-8-13(21)3-4-16(14)27-5-6-28-20-18(15(9-22)26(2)25-20)12-7-17(29-11)19(23)24-10-12/h3-4,7-8,10-11H,5-6H2,1-2H3,(H2,23,24)
InChIKey: IAURDDBZTWBKOT-UHFFFAOYSA-N

Cross-matching ID

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]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Cell proliferative disorder

ICD Disease Classification

FB86

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
BDNF/NT-3 growth factors receptor (TrkB)	DTT	NTRK2	3.06E-01	-0.15	-0.31

Molecular Expression Atlas (MEA)

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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.