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]
ATC Code
A14AA06: Quinelorane
A14AA: Androstan derivatives
A14A: ANABOLIC STEROIDS
A14: ANABOLIC AGENTS FOR SYSTEMIC USE
A: ALIMENTARY TRACT AND METABOLISM
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
CHEMBL155731
CAS Number
97466-90-5
TTD ID
D0Z2WQ
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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]
Molecular Interaction Atlas (MIA) 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) 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.