Details of the Drug

General Information of Drug (ID: DMZSQU8)

Drug Name
Ro-60-0175
Synonyms Ro-600175
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 226.68
Logarithm of the Partition Coefficient (xlogp) 2.2
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C11H12ClFN2
IUPAC Name
(2S)-1-(6-chloro-5-fluoroindol-1-yl)propan-2-amine
Canonical SMILES
C[C@@H](CN1C=CC2=CC(=C(C=C21)Cl)F)N
InChI
InChI=1S/C11H12ClFN2/c1-7(14)6-15-3-2-8-4-10(13)9(12)5-11(8)15/h2-5,7H,6,14H2,1H3/t7-/m0/s1
InChIKey
XJJZQXUGLLXTHO-ZETCQYMHSA-N
Cross-matching ID
PubChem CID
3045227
ChEBI ID
CHEBI:142183
TTD ID
D0B4BN

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
5-HT 2A receptor (HTR2A) TTJQOD7 5HT2A_HUMAN Inhibitor [1]
5-HT 2B receptor (HTR2B) TT0K1SC 5HT2B_HUMAN Inhibitor [2]
5-HT 2C receptor (HTR2C) TTWJBZ5 5HT2C_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
5-HT 2C receptor (HTR2C) DTT HTR2C 1.02E-02 -0.45 -0.37
5-HT 2C receptor (HTR2C) DTT HTR2C 2.27E-01 0.27 0.6
5-HT 2A receptor (HTR2A) DTT HTR2A 1.68E-01 -0.3 -0.14
5-HT 2A receptor (HTR2A) DTT HTR2A 5.59E-01 0.15 0.21
5-HT 2B receptor (HTR2B) DTT HTR2B 1.29E-01 -0.04 -0.14
5-HT 2B receptor (HTR2B) DTT HTR2B 1.13E-01 -0.04 -0.26
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Synthesis and structure-activity relationships of a series of substituted 2-(1H-furo[2,3-g]indazol-1-yl)ethylamine derivatives as 5-HT2C receptor a... Bioorg Med Chem. 2008 Feb 15;16(4):1966-82.
2 Pyrrolo(iso)quinoline derivatives as 5-HT(2C) receptor agonists. Bioorg Med Chem Lett. 2006 Feb;16(3):677-80.