Details of the Drug

General Information of Drug (ID: DMO9XTJ)

Drug Name

Quinelorane

Synonyms

Quinelorane; Quinelorane [INN:BAN]; Quineloranum [INN-Latin]; UNII-Z0X4VT3Y1Q; Quinelorano [INN-Spanish]; 97466-90-5; Z0X4VT3Y1Q; LY 163502; LY 137157; LY 175877; CHEMBL155731; (5aR,9aR)-6-propyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazolin-2-amine; (5aR-trans)-5,5a,6,7,8,9,9a,10-Octahydro-6-propylpyrido(2,3-g)quinazolin-2-amine; Pyrido(2,3-g)quinazolin-2-amine, 5,5a,6,7,8,9,9a,10-octahydro-6-propyl-, (5aR-trans)-; DSSTox_RID_81533; DSSTox_CID_26315; DSSTox_GSID_46315; Quineloranum; Quinelorano; CAS-97466-90-5

Indication

Disease Entry	ICD 11	Status	REF
Male sexual disorder	HA02.0	Discontinued in Phase 3	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

246.35

Logarithm of the Partition Coefficient (xlogp)

1.9

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C14H22N4
IUPAC Name: (5aR,9aR)-6-propyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazolin-2-amine
Canonical SMILES: CCCN1CCC[C@H]2[C@H]1CC3=CN=C(N=C3C2)N
InChI: InChI=1S/C14H22N4/c1-2-5-18-6-3-4-10-7-12-11(8-13(10)18)9-16-14(15)17-12/h9-10,13H,2-8H2,1H3,(H2,15,16,17)/t10-,13-/m1/s1
InChIKey: TUFADSGTJUOBEH-ZWNOBZJWSA-N

Cross-matching ID

PubChem CID: 57242
ChEBI ID: CHEBI:92230
CAS Number: 97466-90-5
TTD ID: D0Z2WQ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Dopamine D3 receptor (D3R)	TT4C8EA	DRD3_HUMAN	Modulator	[2]

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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

Male sexual disorder

ICD Disease Classification

HA02.0

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Dopamine D3 receptor (D3R)	DTT	DRD3	2.84E-03	0.13	2

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 954).
2	Quinelorane, a dopamine D3/D2 receptor agonist, reduces prepulse inhibition of startle and ventral pallidal GABA efflux: time course studies.Pharmacol Biochem Behav.2008 Oct;90(4):686-90.