General Information of the Compound
Compound ID
CP0042392
Compound Name
(5aR,9aR)-6-Propyl-5,5a,6,7,8,9,9a,10-octahydro-pyrido[2,3-g]quinazolin-2-ylamine
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Synonyms
(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
97466-90-5
CAS-97466-90-5
CHEMBL155731
DSSTox_CID_26315
DSSTox_GSID_46315
DSSTox_RID_81533
LY 137157
LY 163502
LY 175877
Pyrido(2,3-g)quinazolin-2-amine, 5,5a,6,7,8,9,9a,10-octahydro-6-propyl-, (5aR-trans)-
Quinelorane
Quinelorane [INN:BAN]
Quinelorano
Quinelorano [INN-Spanish]
Quineloranum
Quineloranum [INN-Latin]
UNII-Z0X4VT3Y1Q
Z0X4VT3Y1Q
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Structure
Formula
C14H22N4
Molecular Weight
246.358
Canonical SMILES
CCCN1CCC[C@@H]2Cc3nc(N)ncc3C[C@@H]12
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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
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InChIKey
TUFADSGTJUOBEH-ZWNOBZJWSA-N
CAS
97466-90-5
Physicochemical Property
logP
1.648
Rotatable Bonds
2
Heavy Atom Count
18
Polar Areas
55.04
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
18

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 57242
SID: 15196615
ChEMBL ID
CHEMBL155731
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00943, D(3) dopamine receptor
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  2
1
EC50 = 1 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
Ki = 0.9333 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Quinelorane )
Drug Name Quinelorane
Indication
Male sexual disorder
Discontinued in Phase 3
Target(s)
Dopamine D3 receptor (D3R)
 Target Info 
Modulator