Details of the Drug

General Information of Drug (ID: DMKT51Z)

Drug Name

2-(2-(4-tert-butylphenoxy)acetamido)benzoic acid

Synonyms

CHEMBL443733; Oprea1_160526; 2-(2-(4-tert-butylphenoxy)acetamido)benzoic acid; SCHEMBL3987191; 2-[[2-(4-tert-butylphenoxy)acetyl]amino]benzoic Acid; MolPort-001-494-161; ZINC4546761; AC1N7082; STK000456; BDBM50264188; AKOS002944005; MCULE-2716737007; 2-{[(4-tert-butylphenoxy)acetyl]amino}benzoic acid

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

327.4

Logarithm of the Partition Coefficient (xlogp)

5.2

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C19H21NO4
IUPAC Name: 2-[[2-(4-tert-butylphenoxy)acetyl]amino]benzoic acid
Canonical SMILES: CC(C)(C)C1=CC=C(C=C1)OCC(=O)NC2=CC=CC=C2C(=O)O
InChI: InChI=1S/C19H21NO4/c1-19(2,3)13-8-10-14(11-9-13)24-12-17(21)20-16-7-5-4-6-15(16)18(22)23/h4-11H,12H2,1-3H3,(H,20,21)(H,22,23)
InChIKey: RZQIBGXCHZEONC-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 4268702
TTD ID: D07BFA

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Nicotinic acid receptor (HCAR2)	TTWNV8U	HCAR2_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Molecular modeling aided design of nicotinic acid receptor GPR109A agonists. Bioorg Med Chem Lett. 2008 Sep 15;18(18):4963-7.