Details of the Drug

General Information of Drug (ID: DMEK2I4)

Drug Name
GW7845
Synonyms
GW7845; GW-7845; GW 7845; CHEMBL106666; 196809-22-0; SCHEMBL614392; GTPL2704; BDBM50085046; ZINC49748569; GW 845; GW 347845; UNII-23Y783RURX component KEGOAFNIGUBYHZ-SANMLTNESA-N; N-(2-(Methoxycarbonyl)phenyl]-O-[2-(5-methyl-2-phenyl-4-oxazolyl)ethyl)-L-tyrosine; 2-((S)-1-Carboxy-2-{4-[2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-ethylamino)-benzoic acid methyl ester; 720711-63-7; 2-(1-Carboxy-2-{4-[2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-ethylamino)-benzoic acid methyl ester(GW 7845)
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 500.5
Logarithm of the Partition Coefficient (xlogp) 6.3
Rotatable Bond Count (rotbonds) 12
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C29H28N2O6
IUPAC Name
(2S)-2-(2-methoxycarbonylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
Canonical SMILES
CC1=C(N=C(O1)C2=CC=CC=C2)CCOC3=CC=C(C=C3)C[C@@H](C(=O)O)NC4=CC=CC=C4C(=O)OC
InChI
InChI=1S/C29H28N2O6/c1-19-24(31-27(37-19)21-8-4-3-5-9-21)16-17-36-22-14-12-20(13-15-22)18-26(28(32)33)30-25-11-7-6-10-23(25)29(34)35-2/h3-15,26,30H,16-18H2,1-2H3,(H,32,33)/t26-/m0/s1
InChIKey
KEGOAFNIGUBYHZ-SANMLTNESA-N
Cross-matching ID
PubChem CID
9870584
ChEBI ID
CHEMBL106666
CAS Number
196809-22-0
TTD ID
D0O2US
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Peroxisome proliferator-activated receptor gamma (PPAR-gamma) TTZMAO3 PPARG_HUMAN Agonist [2]
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Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Peroxisome proliferator-activated receptor gamma (PPAR-gamma) DTT PPARG 2.41E-01 -0.06 -0.25
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References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 2704).
2 A new ligand for the peroxisome proliferator-activated receptor-gamma (PPAR-gamma), GW7845, inhibits rat mammary carcinogenesis. Cancer Res. 1999 Nov 15;59(22):5671-3.