Details of the Drug

General Information of Drug (ID: DMT9CXD)

Drug Name

(5S,6R)-[Octahydro-quinolin-(2E)-ylidene]amine

Synonyms

CHEMBL193007; (5S,6R)-[Octahydro-quinolin-(2E)-ylidene]amine

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)

152.24

Logarithm of the Partition Coefficient (xlogp)

0.8

Rotatable Bond Count (rotbonds)

0

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C9H16N2
IUPAC Name: (4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-amine
Canonical SMILES: C1CC[C@H]2[C@H](C1)CCC(=N2)N
InChI: InChI=1S/C9H16N2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h7-8H,1-6H2,(H2,10,11)/t7-,8+/m1/s1
InChIKey: AEIXJVBMYJIICX-SFYZADRCSA-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 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)

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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	Bicyclic amidine inhibitors of nitric oxide synthase: discovery of perhydro-iminopyrindine and perhydro-iminoquinoline as potent, orally active inh... Bioorg Med Chem Lett. 2005 Apr 15;15(8):1997-2001.