Details of the Drug

General Information of Drug (ID: DMIB3J2)

Drug Name
Hexahydro-pyrrolizin-(3E)-ylideneamine
Synonyms Hexahydro-pyrrolizin-(3E)-ylideneamine; CHEMBL185535; 765304-80-1; 3h-pyrrolizin-3-imine,hexahydro-; BDBM50150910
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) 124.18
Logarithm of the Partition Coefficient (xlogp) 0.4
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C7H12N2
IUPAC Name
1,2,5,6,7,8-hexahydropyrrolizin-3-imine
Canonical SMILES
C1CC2CCC(=N)N2C1
InChI
InChI=1S/C7H12N2/c8-7-4-3-6-2-1-5-9(6)7/h6,8H,1-5H2
InChIKey
IGTGCXXJCCYMRS-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44393480
TTD ID
D0VN7G

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Nitric-oxide synthase brain (NOS1) TTZUFI5 NOS1_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
Nitric-oxide synthase brain (NOS1) DTT NOS1 5.20E-01 0.02 0.07
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Evaluation of pyrrolidin-2-imines and 1,3-thiazolidin-2-imines as inhibitors of nitric oxide synthase. Bioorg Med Chem Lett. 2004 Sep 6;14(17):4539-44.