LigandBoxID:D08459

NAME:Quinidine phenylethylbarbiturate;Quinidine 5-ethyl 5-phenyl barbiturate;Natisedine
SMILES: C=CC1CN2CCC1CC2C(c4ccnc3ccc(cc43)OC)O

2D 3D

select 3D conformers:
SDF file MOL2 file

Compound ID of the source

KEGG_DRUG
D08459

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C20H25N2O2 325.432 1 2
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
3 5 -3.7819 -11.5047
LOGS LOGP    
-8.0426 3.2367    

Links to the same SMILES compounds

LIGANDBOX C06526 C06527 D00642 D00643 D02261
D02262 D02272 D05681 D08458 D08460 D08461
HTS1610-00118072 HTS1610-00118073 HTS1610-00118108 HTS1610-00118109 HTS1610-00304267 HTS1610-00304268
HTS1610-00352957 HTS1610-00352958 HTS1610-00352959 HTS1610-00352960 HTS1610-00572824 HTS1610-00572825
HTS1610-00572826 HTS1610-00572827 HTS1610-00601811 HTS1610-00601812 HTS1610-00601813 HTS1610-00601814
HTS1610-00601815 HTS1610-00601816 HTS1610-00601817 HTS1610-00601818 HTS1610-00661558 HTS1610-00661559
HTS1610-00661560 HTS1610-00661561 HTS1610-00661562 HTS1610-00661563 HTS1610-00661564 HTS1610-00661565
HTS1610-00661566 HTS1610-00661567 HTS1610-00661568 HTS1610-00661569 HTS1610-00661570 HTS1610-00661571
HTS1610-00661572 HTS1610-00661573 HTS1610-00661574 HTS1610-00661575 HTS1610-00661576 HTS1610-00661577
KSH2016-00020992 KSH2016-01084725 KSH2016-01548281
CHEMBL CHEMBL1160599 CHEMBL1185851 CHEMBL1294 CHEMBL1358565 CHEMBL1364159
CHEMBL1365872 CHEMBL1412138 CHEMBL1433835 CHEMBL1435413 CHEMBL15088 CHEMBL1567959
CHEMBL1590884 CHEMBL1616938 CHEMBL1628447 CHEMBL1628451 CHEMBL170 CHEMBL1741006
CHEMBL1872409 CHEMBL1878119 CHEMBL1881104 CHEMBL1899143 CHEMBL1908356 CHEMBL197253
CHEMBL21578 CHEMBL387326 CHEMBL407725 CHEMBL436523 CHEMBL460606 CHEMBL512340
CHEMBL522505 CHEMBL576997 CHEMBL581056 CHEMBL588046 CHEMBL589001 CHEMBL601807
CHEMBL97
ZINC ZINC00402416 ZINC00403582 ZINC00896228 ZINC00968238 ZINC01319234
ZINC01842530 ZINC02020519 ZINC03831403 ZINC03831404 ZINC03831405 ZINC04289113
ZINC04521307 ZINC05141311 ZINC06484901
PUBCHEM 10075341 10094107 101764 101851 10432794
10448938 1065 10770232 11068 11069 111041
11166847 11362928 11364954 11488049 11592928 11639099
11753494 11861795 11865458 11865459 11887982 11892824
11920271 11949689 11972621 11979866 12309511 12309512
12309517 12309518 12309519 12309520 12948 12952
13119 13120 13591647 15474 155185 156433
15948305 16048617 16051948 16058307 16211283 16211610
16219919 16219921 16219922 16720562 16721124 16746589
16757725 16759993 17749238 17999706 17999755 17999758
18469864 18503932 18523727 18523728 18530348 185986
189272 189273 189274 192859 197105 20055278
20833549 20836540 20841648 20841764 20841765 20841766
20841797 20841836 20841937 20841961 20848879 20975545
20976637 21115139 21117655 21117664 21118726 21139995
21139996 21155365 21862291 21917760 21954270 21954274
22223477 22496 22616665 22770771 22770772 22817455
22836644 22999021 23349358 23350317 23351254 23376579
23423974 23424038 23424040 23424067 23616049 23616570
23616571 23617236 23617248 23618533 23618990 23620730
23621455 23621456 23622537 23623021 23624026 23624027
23624028 23624029 23624030 23624031 23624046 24096961
24211925 24211934 24213261 247146 24833890 24845763
24867529 24867531 24867865 25092826 25113733 25137743
25229569 25522 2723885 2728270 2737257 280705
281281 281288 281289 285824 297142 297170
297189 3000825 3003191 3013903 301530 3032576
3034034 3034665 3034669 3035259 3036746 3075687
3080545 3083939 3085195 316130 316132 316529
345731 348683 3758125 421454 42610591 42618846
43834387 43835077 43835206 441073 441074 44119862
44132428 441326 441327 44135696 44135899 44135900
44145022 44145078 44147775 44149834 44150292 44151670
44153790 44324006 44420893 44545856 44593796 44630460
44630461 44630462 45040316 45040320 45049116 45049181
45050600 45050619 45073523 45479759 45934355 46912059
46931208 49822443 50986956 50989459 51371363 52951840
5317111 5317112 5320867 5320868 53297459 53302193
53302194 53313190 53395171 53461739 53461833 53461835
5380969 54607167 54718259 54723876 54737275 54746211
5484444 5484450 55309 56643420 56840788 56841045
56841939 56842765 56842766 56842767 56844083 56927704
5702111 57358236 57358301 5748152 57497484 57647726
5768 59082714 59091406 5953 61367 6328027
637552 6400556 6419983 6451980 6453098 6453099
6453100 6453101 6453372 6453702 6454395 6454674
64639 64640 64641 64642 64643 64644
64669 6474161 656849 656850 656862 6602154
6604503 6604605 667448 667449 6850727 6857801
6916033 6916036 6951207 6997184 6999115 7048765
7048766 7048767 71794 72324 7269341 7985139
82204 8549 91429 91558 94175 94328
9802347 9806716 9806717 9808365 9822548 9826283
9830490 9864167 9916632 9918440 9936512 9967055


[Back to top page]