Details of the Drug

General Information of Drug (ID: DMLZBRM)

Drug Name
US10179791, Compound 296
Synonyms SCHEMBL10265363; BDBM321333; US10179791, Compound 296
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 464
Logarithm of the Partition Coefficient (xlogp) 3
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C24H27ClFNO3S
IUPAC Name
3-[6-[(2-chloro-6-ethylphenyl)methylsulfanyl]-7-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
Canonical SMILES
CCC1=C(C(=CC=C1)Cl)CSC2=C(C3=C(C=C2)C4(CCN(CC4)CCC(=O)O)CO3)F
InChI
InChI=1S/C24H27ClFNO3S/c1-2-16-4-3-5-19(25)17(16)14-31-20-7-6-18-23(22(20)26)30-15-24(18)9-12-27(13-10-24)11-8-21(28)29/h3-7H,2,8-15H2,1H3,(H,28,29)
InChIKey
QTCUMVXBAZTPSZ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
56599299
ChEBI ID
CHEMBL5937280
TTD ID
D08BFF
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Sphingosine-1-phosphate receptor 3 (S1PR3) TTDYP7I S1PR3_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Spiro-cyclic amine derivatives as S1P modulators. US10179791.