Details of the Drug

General Information of Drug (ID: DMTJWIQ)

Drug Name
LY2940680
Synonyms
LY2940680; 1258861-20-9; Taladegib; LY-2940680; UNII-QY8BWX1LJ5; 4-Fluoro-N-methyl-N-(1-(4-(1-methyl-1H-pyrazol-5-yl)phthalazin-1-yl)piperidin-4-yl)-2-(trifluoromethyl)benzamide; QY8BWX1LJ5; Taladegib (LY2940680); LY 2940680; 4-fluoro-n-methyl-n-(1-(4-(1-methyl-1h-pyrazol-5-yl)-1-phthalazinyl)-4-piperidinyl)-2-(trifluoromethyl)benzamide; 4-Fluoro-N-Methyl-N-{1-[4-(1-Methyl-1h-Pyrazol-5-Yl)phthalazin-1-Yl]piperidin-4-Yl}-2-(Trifluoromethyl)benzamide; Taladegib [USAN:INN]
Indication
Disease Entry ICD 11 Status REF
Solid tumour/cancer 2A00-2F9Z Phase 1/2 [1]
Ovarian cancer 2C73 Phase 1 [2]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 512.5
Logarithm of the Partition Coefficient (xlogp) 4.3
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C26H24F4N6O
IUPAC Name
4-fluoro-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-2-(trifluoromethyl)benzamide
Canonical SMILES
CN1C(=CC=N1)C2=NN=C(C3=CC=CC=C32)N4CCC(CC4)N(C)C(=O)C5=C(C=C(C=C5)F)C(F)(F)F
InChI
InChI=1S/C26H24F4N6O/c1-34(25(37)20-8-7-16(27)15-21(20)26(28,29)30)17-10-13-36(14-11-17)24-19-6-4-3-5-18(19)23(32-33-24)22-9-12-31-35(22)2/h3-9,12,15,17H,10-11,13-14H2,1-2H3
InChIKey
SZBGQDXLNMELTB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
49848070
CAS Number
1258861-20-9
UNII
QY8BWX1LJ5
DrugBank ID
DB12550
TTD ID
D0W0SL
INTEDE ID
DR1816
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug
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
Smoothened homolog (SMO) TT8J1S3 SMO_HUMAN Modulator [3]

Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 3A4 (CYP3A4)
Main DME 		DE4LYSA CP3A4_HUMAN Substrate [4]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Solid tumour/cancer
ICD Disease Classification 2A00-2F9Z
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Smoothened homolog (SMO) DTT SMO 4.01E-06 -0.18 -0.35
Cytochrome P450 3A4 (CYP3A4) DME CYP3A4 1.29E-36 -3.75E-01 -1.06E+00
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 ClinicalTrials.gov (NCT01722292) A Study of LY2940680 in Small Cell Lung Cancer. U.S. National Institutes of Health.
2 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
3 Interpreting expression profiles of cancers by genome-wide survey of breadth of expression in normal tissues. Genomics 2005 Aug;86(2):127-41.
4 Phase I study of LY2940680, a Smo antagonist, in patients with advanced cancer including treatment-naive and previously treated basal cell carcinoma. Clin Cancer Res. 2018 May 1;24(9):2082-2091.