Details of the Drug

General Information of Drug (ID: DMZR15V)

Drug Name
Selpercatinib
Synonyms MFOVQWYFURMVKU-IWAAJCSBSA-N; 2222755-14-6; LOXO292; ARRY-192; LOXO 292; EX-A2636
Indication
Disease Entry ICD 11 Status REF
Non-small-cell lung cancer 2C25.Y Approved [1]
Thyroid cancer 2D10 Approved [1]
Colon cancer 2B90.Z Phase 1/2 [2]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 542.6
Logarithm of the Partition Coefficient (xlogp) 1.4
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 10
ADMET Property
Absorption Tmax
The time to maximum plasma concentration (Tmax) is 2.5 h [3]
Bioavailability
The bioavailability of drug is 89.9% [3]
Clearance
The clearance of drug is 6 L/h [4]
Elimination
Selpercatinib administered as a single 160 mg dose in healthy individuals was primarily recovered in feces (69%, 14% unchanged) and urine (24%, 12% unchanged) [4]
Half-life
The concentration or amount of drug in body reduced by one-half in 32 hours [4]
Metabolism
The drug is metabolized via the liver [4]
Vd
The volume of distribution (Vd) of drug is 191 L [4]
Chemical Identifiers
Formula
C29H34N8O3
IUPAC Name
(2S)-2-[[4-[5-[6-[(6-methoxypyridin-3-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]-3-methylpyrazolo[1,5-a]pyridin-6-yl]oxymethyl]morpholine
Canonical SMILES
CC1=C2C(=CC(=CN2N=C1)OC[C@@H]3CNCCO3)C4=CN=C(C=N4)N5CC6CC(C5)N6CC7=CN=C(C=C7)OC
InChI
InChI=1S/C29H34N8O3/c1-19-9-34-37-17-23(40-18-24-11-30-5-6-39-24)8-25(29(19)37)26-12-32-27(13-31-26)35-15-21-7-22(16-35)36(21)14-20-3-4-28(38-2)33-10-20/h3-4,8-10,12-13,17,21-22,24,30H,5-7,11,14-16,18H2,1-2H3/t21?,22?,24-/m0/s1
InChIKey
MFOVQWYFURMVKU-IWAAJCSBSA-N
Cross-matching ID
PubChem CID
134823904
DrugBank ID
DB15685
TTD ID
D01KOA
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Proto-oncogene c-Ret (RET) TT4DXQT RET_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 Non-small-cell lung cancer
ICD Disease Classification 2C25.Y
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Proto-oncogene c-Ret (RET) DTT RET 3.48E-02 -0.23 -1.17
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health Human Services. 2020
2 ClinicalTrials.gov (NCT03157128) A Study of LOXO-292 in Participants With Advanced Solid Tumors, RET Fusion-Positive Solid Tumors, and Medullary Thyroid Cancer (LIBRETTO-001). U.S. National Institutes of Health.
3 Garg DC, Wagner JG, Sakmar E, Weidler DJ, Albert KS: Rectal and oral absorption of methylprednisolone acetate. Clin Pharmacol Ther. 1979 Aug;26(2):232-9. doi: 10.1002/cpt1979262232.
4 FDA Approved Drug Products: Retevmo (selpercatinib) capsules