General Information of Drug (ID: DMX8NYD)

Drug Name
2,3,4,5-Tetrahydro-1H-pyrido[4,3-b]indole
Synonyms
2,3,4,5-Tetrahydro-1H-pyrido[4,3-b]indole; 6208-60-2; 2,3,4,5-Tetrahydro-1h-pyrido[4,3,b]indole; 1H,2H,3H,4H,5H-pyrido[4,3-b]indole; 1H-Pyrido[4,3-b]indole, 2,3,4,5-tetrahydro-; MLS001198355; 1,2,3,4-tetrahydropyridino[4,3-b]indole; SMR000559186; SR-01000530765; PubChem2433; BAS 00107381; AC1Q1GJA; AC1LF5C1; Oprea1_367545; SCHEMBL169954; CHEMBL269074; AC1Q1H88; CTK5B4311; BDBM73071; DTXSID50352329; cid_11572011; MolPort-000-928-989; RPROHCOBMVQVIV-UHFFFAOYSA-N; ALBB-007677; KS-00000E6L; STK500458; BBL010407; ANW-57714; ZINC19228212
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) 172.23
Logarithm of the Partition Coefficient (xlogp) 1.5
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C11H12N2
IUPAC Name
2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
Canonical SMILES
C1CNCC2=C1NC3=CC=CC=C23
InChI
InChI=1S/C11H12N2/c1-2-4-10-8(3-1)9-7-12-6-5-11(9)13-10/h1-4,12-13H,5-7H2
InChIKey
RPROHCOBMVQVIV-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
723230
CAS Number
6208-60-2
TTD ID
D0M7WE

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Monoamine oxidase type A (MAO-A) TT3WG5C AOFA_HUMAN Inhibitor [1]
Monoamine oxidase type B (MAO-B) TTGP7BY AOFB_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
Monoamine oxidase type B (MAO-B) DTT MAOB 2.65E-02 1.12E-02 0.07
Monoamine oxidase type A (MAO-A) DTT MAOA 8.14E-01 0.05 0.1
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Binding of beta-carbolines at imidazoline I2 receptors: a structure-affinity investigation. Bioorg Med Chem Lett. 2004 Feb 23;14(4):999-1002.