Details of the Drug

General Information of Drug (ID: DMEIB8F)

Drug Name
(S)-1-(5,6-difluoro-1H-indol-1-yl)propan-2-amine
Synonyms CHEMBL40726; SCHEMBL8959516; (S)-1-(5,6-difluoro-1H-indol-1-yl)propan-2-amine; BDBM50108306; (S)-1-(5,6-Difluoro-1H-indol-1-yl)-2-propanamine
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 210.22
Logarithm of the Partition Coefficient (xlogp) 1.6
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C11H12F2N2
IUPAC Name
(2S)-1-(5,6-difluoroindol-1-yl)propan-2-amine
Canonical SMILES
C[C@@H](CN1C=CC2=CC(=C(C=C21)F)F)N
InChI
InChI=1S/C11H12F2N2/c1-7(14)6-15-3-2-8-4-9(12)10(13)5-11(8)15/h2-5,7H,6,14H2,1H3/t7-/m0/s1
InChIKey
MYZDBEVPJGKIQS-ZETCQYMHSA-N
Cross-matching ID
PubChem CID
10330734
TTD ID
D0Q9FU

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 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

The Studied Disease Discovery agent
ICD Disease Classification N.A.
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
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Synthesis and structure-affinity relationships of novel small molecule natural product derivatives capable of discriminating between serotonin 5-HT1A, 5-HT2A, 5-HT2C receptor subtypes. Bioorg Med Chem. 2010 Jul 1;18(13):4783-92.