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]
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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
CAS Number: 1369489-71-3
TTD ID: D01SHJ

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 Interaction Atlas (MIA)

MIA Detail

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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)

MEA Detail

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)