Details of the Drug

General Information of Drug (ID: DMKLJ6O)

Drug Name
US8586571, 12
Synonyms
4-(3-(2-tert-butylphenoxy)azetidin-1-yl)-4-oxobutanoic acid; 4-[3-(2-tert-butylphenoxy)azetidin-1-yl]-4-oxobutanoic acid; SCHEMBL3104804; CHEMBL3642667; PSHYFYJKCNFREU-UHFFFAOYSA-N; BDBM106683; US8586571, 12
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 305.4
Logarithm of the Partition Coefficient (xlogp) 2.3
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C17H23NO4
IUPAC Name
4-[3-(2-tert-butylphenoxy)azetidin-1-yl]-4-oxobutanoic acid
Canonical SMILES
CC(C)(C)C1=CC=CC=C1OC2CN(C2)C(=O)CCC(=O)O
InChI
InChI=1S/C17H23NO4/c1-17(2,3)13-6-4-5-7-14(13)22-12-10-18(11-12)15(19)8-9-16(20)21/h4-7,12H,8-11H2,1-3H3,(H,20,21)
InChIKey
PSHYFYJKCNFREU-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
25242543
ChEBI ID
CHEMBL3642667
TTD ID
D08PYU
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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.