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]
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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
CAS Number: 251303-04-5
DrugBank ID: DB06521
TTD ID: D06WBE

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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)

MEA Detail

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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.