Details of the Drug

General Information of Drug (ID: DM6IYAT)

Drug Name
PMID28270010-Compound-Figure21-b
Indication
Disease Entry ICD 11 Status REF
Brain metastases 2D50 Patented [1]
Affected Organisms
Humans and other mammals
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 406.4
Logarithm of the Partition Coefficient (xlogp) 1.5
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 7
ADMET Property
Absorption Tmax
The time to maximum plasma concentration (Tmax) is 1.2 h []
Bioavailability
The bioavailability of drug is 81% []
Clearance
The apparent oral clearance of drug is 11 L/h []
Elimination
48% of the single oral 100 mg dose was recovered in urine (<1% as unchanged) and 41% in feces (about 9% as unchanged) []
Half-life
The concentration or amount of drug in body reduced by one-half in 24 hours []
Metabolism
The drug is metabolized via the CYP3A4 and UGT1A4, with minor contribution from CYP2C8, CYP2C19, CYP3A5, and UGT1A3 []
Vd
The volume of distribution (Vd) of drug is 305 L []
Chemical Identifiers
Formula
C21H19FN6O2
IUPAC Name
(16R)-19-amino-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile
Canonical SMILES
C[C@@H]1C2=C(C=CC(=C2)F)C(=O)N(CC3=NN(C(=C3C4=CC(=C(N=C4)N)O1)C#N)C)C
InChI
InChI=1S/C21H19FN6O2/c1-11-15-7-13(22)4-5-14(15)21(29)27(2)10-16-19(17(8-23)28(3)26-16)12-6-18(30-11)20(24)25-9-12/h4-7,9,11H,10H2,1-3H3,(H2,24,25)/t11-/m1/s1
InChIKey
IIXWYSCJSQVBQM-LLVKDONJSA-N
Cross-matching ID
PubChem CID
71731823
ChEBI ID
CHEBI:143117
CAS Number
1454846-35-5
UNII
OSP71S83EU
DrugBank ID
DB12130
TTD ID
D0N8YJ
ACDINA ID
D01222

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
ALK tyrosine kinase receptor (ALK) TTPMQSO ALK_HUMAN Inhibitor [1]
Proto-oncogene c-Ros (ROS1) TTSZ6Y3 ROS1_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Brain metastases
ICD Disease Classification 2D50
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Proto-oncogene c-Ros (ROS1) DTT ROS1 1.45E-44 -1.01 -1.9
ALK tyrosine kinase receptor (ALK) DTT ALK 7.19E-15 0.18 0.61
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.