Details of the Drug

General Information of Drug (ID: DMHTPSF)

Drug Name
PNU-22394
Synonyms
PNU-22394; CHEMBL6557; 6-methyl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole; 6-Methyl-1,2,3,4,5,6-hexahydro-azepino[4,5-b]indole; AC1L1DHJ; SCHEMBL5364550; CHEBI:92297; ZINC2018607; BDBM50130095; BRD-K16551401-003-02-6; BRD-K16551401-003-01-8; 6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole
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) 200.28
Logarithm of the Partition Coefficient (xlogp) 1.9
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C13H16N2
IUPAC Name
6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole
Canonical SMILES
CN1C2=C(CCNCC2)C3=CC=CC=C31
InChI
InChI=1S/C13H16N2/c1-15-12-5-3-2-4-10(12)11-6-8-14-9-7-13(11)15/h2-5,14H,6-9H2,1H3
InChIKey
ZBXDOQWPGBISAR-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
27559
ChEBI ID
CHEMBL6557
CAS Number
15923-78-1
TTD ID
D04QRS
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Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
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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.