Details of the Drug

General Information of Drug (ID: DMS4ZFU)

Drug Name

Pyrrolidin-(2Z)-ylideneamine

Synonyms

3,4-dihydro-2H-pyrrol-5-amine; 872-34-4; Pyrrolidin-2-imine; Pyrrolidin-(2Z)-ylideneamine; 4,5-DIHYDRO-3H-PYRROL-2-YLAMINE; CHEMBL161318; 2-Amino-1-pyrroline; iminopyrrolidine; 2-iminopyrrolidine; 2-imino pyrrolidine; 2-imino-pyrrolidine; 2-Amino-1-pyrrolin; PYR040; CTK5F8124; DTXSID60509645; NJBMZYSKLWQXLJ-UHFFFAOYSA-N; MolPort-004-968-713; 2-amino-4,5-dihydro-3H-pyrrole; 2H-Pyrrol-5-amine,3,4-dihydro-; BDBM50049251; BBL031757; ZINC12946088; STL283815; ANW-72957; 3788AC; 2H-Pyrrol-5-amine, 3,4-dihydro-; AKOS009098397; AKOS002684118

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

84.12

Logarithm of the Partition Coefficient (xlogp)

-0.9

Rotatable Bond Count (rotbonds)

0

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C4H8N2
IUPAC Name: 3,4-dihydro-2H-pyrrol-5-amine
Canonical SMILES: C1CC(=NC1)N
InChI: InChI=1S/C4H8N2/c5-4-2-1-3-6-4/h1-3H2,(H2,5,6)
InChIKey: NJBMZYSKLWQXLJ-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 12778904
CAS Number: 872-34-4
TTD ID: D0C1OB

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]
Nitric-oxide synthase endothelial (NOS3)	TTCM4B3	NOS3_HUMAN	Inhibitor	[1]
Nitric-oxide synthase inducible (NOS2)	TTF10I9	NOS2_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

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 inducible (NOS2)	DTT	NOS2	4.24E-02	-0.27	-0.88

Molecular Expression Atlas (MEA)

MEA Detail

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.