Details of the Drug

General Information of Drug (ID: DMFVT43)

Drug Name
E7046
Synonyms
MKLKAQMPKHNQPR-NSHDSACASA-N; UNII-YWY620GU8I; 1369489-71-3; E-7046; YWY620GU8I; ER-886046; SCHEMBL881212; CHEMBL3670685; MolPort-044-561-624; BDBM119448; EX-A1726; ZINC114766778; CS-7559; Benzoic acid, 4-((1S)-1-(((3-(difluoromethyl)-1-methyl-5-(3-(trifluoromethyl)phenoxy)-1H-pyrazol-4-yl)carbonyl)amino)ethyl)-; AC-30338; HY-103088; US8686018, 107; (S)-4-(1-(3-(difluoromethyl)-1-methyl-5-(3-(trifluoromethyl)phenoxy)-1H-pyrazole-4-carboxamido)ethyl)benzoic acid; 4-[(1S)-1-[[3-(difluoromethyl)-1-methyl-5-[3-(trifluoromet
Indication
Disease Entry ICD 11 Status REF
Rectal adenocarcinoma 2B92 Phase 1 [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 483.4
Logarithm of the Partition Coefficient (xlogp) 4.3
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C22H18F5N3O4
IUPAC Name
4-[(1S)-1-[[3-(difluoromethyl)-1-methyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]ethyl]benzoic acid
Canonical SMILES
C[C@@H](C1=CC=C(C=C1)C(=O)O)NC(=O)C2=C(N(N=C2C(F)F)C)OC3=CC=CC(=C3)C(F)(F)F
InChI
InChI=1S/C22H18F5N3O4/c1-11(12-6-8-13(9-7-12)21(32)33)28-19(31)16-17(18(23)24)29-30(2)20(16)34-15-5-3-4-14(10-15)22(25,26)27/h3-11,18H,1-2H3,(H,28,31)(H,32,33)/t11-/m0/s1
InChIKey
MKLKAQMPKHNQPR-NSHDSACASA-N
Cross-matching ID
PubChem CID
56944705
ChEBI ID
CHEMBL3670685
CAS Number
1369489-71-3
TTD ID
D01SHJ
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Prostaglandin E2 receptor EP4 (PTGER4) TT79WV3 PE2R4_HUMAN Antagonist [1]
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Molecular Expression Atlas of This Drug

The Studied Disease Rectal adenocarcinoma
ICD Disease Classification 2B92
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Prostaglandin E2 receptor EP4 (PTGER4) DTT PTGER4 5.27E-01 -0.05 -0.1
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)