Details of the Drug

General Information of Drug (ID: DMDC84U)

Drug Name

(4S,5R)-4,5-Dipropyl-oxazolidin-(2Z)-ylideneamine

Synonyms

CHEMBL322085; (4S,5R)-4,5-Dipropyl-oxazolidin-(2Z)-ylideneamine; BDBM50138197

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)

170.25

Logarithm of the Partition Coefficient (xlogp)

1.8

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C9H18N2O
IUPAC Name: (4S,5R)-4,5-dipropyl-4,5-dihydro-1,3-oxazol-2-amine
Canonical SMILES: CCC[C@H]1[C@H](OC(=N1)N)CCC
InChI: InChI=1S/C9H18N2O/c1-3-5-7-8(6-4-2)12-9(10)11-7/h7-8H,3-6H2,1-2H3,(H2,10,11)/t7-,8+/m0/s1
InChIKey: LRHNWJTUXJXJRP-JGVFFNPUSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Nitric-oxide synthase inducible (NOS2)	TTF10I9	NOS2_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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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)

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References

1	4,5-Disubstituted-1,3-oxazolidin-2-imine derivatives: a new class of orally bioavailable nitric oxide synthase inhibitor. Bioorg Med Chem Lett. 2004 Jan 19;14(2):313-6.