Details of the Drug

General Information of Drug (ID: DMQN9ME)

Drug Name
LGH-447
Indication
Disease Entry ICD 11 Status REF
Multiple myeloma 2A83 Phase 1/2 [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 440.5
Logarithm of the Partition Coefficient (xlogp) 3.9
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C24H23F3N4O
IUPAC Name
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]pyridin-3-yl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
Canonical SMILES
C[C@H]1C[C@H](C[C@H](C1)N)C2=C(C=NC=C2)NC(=O)C3=NC(=C(C=C3)F)C4=C(C=CC=C4F)F
InChI
InChI=1S/C24H23F3N4O/c1-13-9-14(11-15(28)10-13)16-7-8-29-12-21(16)31-24(32)20-6-5-19(27)23(30-20)22-17(25)3-2-4-18(22)26/h2-8,12-15H,9-11,28H2,1H3,(H,31,32)/t13-,14+,15-/m0/s1
InChIKey
VRQXRVAKPDCRCI-ZNMIVQPWSA-N
Cross-matching ID
PubChem CID
44814409
CAS Number
1210608-43-7
DrugBank ID
DB14943
TTD ID
D07EHV

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Serine/threonine-protein kinase pim-2 (PIM2) TT69J2Z PIM2_HUMAN Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

ICD Disease Classification 02 Neoplasm
Disease Class ICD-11: 2C82 Prostate cancer
The Studied Tissue Bone marrow
The Studied Disease Multiple myeloma [ICD-11:2C82]
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Serine/threonine-protein kinase pim-2 (PIM2) DTT PIM2 6.70E-03 0.59 1.1
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 ClinicalTrials.gov (NCT02144038) Study of the Safety and Effectiveness of LGH447 and BYL719 in Patients With Relapsed and Refractory Multiple Myeloma. U.S. National Institutes of Health.
2 Pan-PIM kinase inhibition provides a novel therapy for treating hematologic cancers. Clin Cancer Res. 2014 Apr 1;20(7):1834-45.