Details of the Drug

General Information of Drug (ID: DMX3A0O)

Drug Name
US8586571, 36
Synonyms SCHEMBL3105846; CHEMBL3642666; VZDYQTRPYQHMNA-UHFFFAOYSA-N; BDBM106682; US8586571, 36; 3-(3-(2-tert-butylphenoxy)azetidin-1-yl)-3-oxopropanoic acid
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 291.34
Logarithm of the Partition Coefficient (xlogp) 2.6
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C16H21NO4
IUPAC Name
3-[3-(2-tert-butylphenoxy)azetidin-1-yl]-3-oxopropanoic acid
Canonical SMILES
CC(C)(C)C1=CC=CC=C1OC2CN(C2)C(=O)CC(=O)O
InChI
InChI=1S/C16H21NO4/c1-16(2,3)12-6-4-5-7-13(12)21-11-9-17(10-11)14(18)8-15(19)20/h4-7,11H,8-10H2,1-3H3,(H,19,20)
InChIKey
VZDYQTRPYQHMNA-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
59577090
ChEBI ID
CHEMBL3642666
TTD ID
D0I1LE
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
Plasma retinol-binding protein (RBP4) TT0C8BY RET4_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Heterocyclic compound. US8586571.