Details of the Drug

General Information of Drug (ID: DMJXEV7)

Drug Name
ERTIPROTAFIB
Synonyms
Ertiprotafib; UNII-5TPM2EB426; PTP-112; CHEMBL184041; 5TPM2EB426; 251303-04-5; Ertiprotafib [USAN:INN]; ptp112; AC1L4HAB; Ertiprotafib (USAN/INN); SCHEMBL6703442; DTXSID30179814; FONCZICQWCUXEB-RUZDIDTESA-N; BDBM50209683; HY-19383; CS-0015482; D04050; (2R)-2-[4-(9-bromo-2,3-dimethyl-naphtho[2,3-b]thiophen-4-yl)-2,6-dimethyl-phenoxy]-3-phenyl-propionic acid; (2R)-2-(4-(9-bromo-2,3-dimethylnaphtho(2,3-b)thiophen-4-yl)-2,6-dimethylphenoxy)-3-phenylpropionic acid; Benzenepropanoic acid, alpha-(4-(9-bromo-2,3-dimethylnaphtho(2,3-
Indication
Disease Entry ICD 11 Status REF
Type-2 diabetes 5A11 Terminated [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 559.5
Logarithm of the Partition Coefficient (xlogp) 9.2
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C31H27BrO3S
IUPAC Name
(2R)-2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2,6-dimethylphenoxy]-3-phenylpropanoic acid
Canonical SMILES
CC1=CC(=CC(=C1O[C@H](CC2=CC=CC=C2)C(=O)O)C)C3=C4C(=C(SC4=C(C5=CC=CC=C53)Br)C)C
InChI
InChI=1S/C31H27BrO3S/c1-17-14-22(15-18(2)29(17)35-25(31(33)34)16-21-10-6-5-7-11-21)27-23-12-8-9-13-24(23)28(32)30-26(27)19(3)20(4)36-30/h5-15,25H,16H2,1-4H3,(H,33,34)/t25-/m1/s1
InChIKey
FONCZICQWCUXEB-RUZDIDTESA-N
Cross-matching ID
PubChem CID
157049
ChEBI ID
CHEMBL184041
CAS Number
251303-04-5
UNII
5TPM2EB426
DrugBank ID
DB06521
TTD ID
D06WBE
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
PTPN1 messenger RNA (PTPN1 mRNA) TTELIN2 PTN1_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Type-2 diabetes
ICD Disease Classification 5A11
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
PTPN1 messenger RNA (PTPN1 mRNA) DTT PTPN1 9.44E-01 7.21E-03 0.08
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Ertiprotafib improves glycemic control and lowers lipids via multiple mechanisms. Mol Pharmacol. 2005 Jan;67(1):69-77.
2 2-O-carboxymethylpyrogallol derivatives as PTP1B inhibitors with antihyperglycemic activity. Bioorg Med Chem Lett. 2007 Oct 1;17(19):5357-60.