NPASS drugs

Drug Information

Drug ID:	NPD6554
Drug Name:	Pyrvinium
Molecular Formula:	C26H28N3
Canonical SMILES:	CN(c1ccc2c(c1)ccc([n+]2C)C=Cc1cc(n(c1C)c1ccccc1)C)C
Standard InCHI:	InChI=1S/C26H28N3/c1-19-17-21(20(2)29(19)24-9-7-6-8-10-24)11-13-23-14-12-22-18-25(27(3)4)15-16-26(22)28(23)5/h6-18H,1-5H3/q+1
Standard InCHIKey:	QMHSXPLYMTVAMK-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6554

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	657
0.1-0.2	7490
0.2-0.3	13175
0.3-0.4	5554
0.4-0.5	1708
0.5-0.6	1432
0.6-0.7	639
0.7-0.8	208
0.8-0.85	27
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.8462	NPC54102
Intermediate Similarity	0.8462	NPC162689
Intermediate Similarity	0.844	NPC104483
Intermediate Similarity	0.8429	NPC314102
Intermediate Similarity	0.8429	NPC251722
Intermediate Similarity	0.8392	NPC20144
Intermediate Similarity	0.8385	NPC81561
Intermediate Similarity	0.8358	NPC122718
Intermediate Similarity	0.8308	NPC148140
Intermediate Similarity	0.8299	NPC40070
Intermediate Similarity	0.8176	NPC33421
Intermediate Similarity	0.8169	NPC150259
Intermediate Similarity	0.8156	NPC198988
Intermediate Similarity	0.8133	NPC476219
Intermediate Similarity	0.8125	NPC2949
Intermediate Similarity	0.8125	NPC59084
Intermediate Similarity	0.8071	NPC475450
Intermediate Similarity	0.8069	NPC63157
Intermediate Similarity	0.8069	NPC473868
Intermediate Similarity	0.806	NPC215519
Intermediate Similarity	0.8056	NPC88097
Intermediate Similarity	0.8039	NPC44773
Intermediate Similarity	0.8039	NPC215584
Intermediate Similarity	0.8015	NPC46358
Intermediate Similarity	0.8014	NPC473930
Intermediate Similarity	0.8013	NPC476297
Intermediate Similarity	0.8	NPC284635
Intermediate Similarity	0.7986	NPC169433
Intermediate Similarity	0.7974	NPC56765
Intermediate Similarity	0.7972	NPC325252
Intermediate Similarity	0.7971	NPC250361
Intermediate Similarity	0.7947	NPC325903
Intermediate Similarity	0.7941	NPC41174
Intermediate Similarity	0.7933	NPC53947
Intermediate Similarity	0.7931	NPC312092
Intermediate Similarity	0.7929	NPC473587
Intermediate Similarity	0.7922	NPC229173
Intermediate Similarity	0.7919	NPC21605
Intermediate Similarity	0.7919	NPC470111
Intermediate Similarity	0.7895	NPC476566
Intermediate Similarity	0.7881	NPC470233
Intermediate Similarity	0.7877	NPC238499
Intermediate Similarity	0.7877	NPC115611
Intermediate Similarity	0.7872	NPC22079
Intermediate Similarity	0.7872	NPC475428
Intermediate Similarity	0.7857	NPC473762
Intermediate Similarity	0.7857	NPC6436
Intermediate Similarity	0.7852	NPC288838
Intermediate Similarity	0.7852	NPC478186
Intermediate Similarity	0.7843	NPC51054
Intermediate Similarity	0.7821	NPC478182
Intermediate Similarity	0.7817	NPC179365
Intermediate Similarity	0.7808	NPC73767
Intermediate Similarity	0.78	NPC201380
Intermediate Similarity	0.78	NPC179787
Intermediate Similarity	0.7771	NPC2165
Intermediate Similarity	0.7771	NPC195507
Intermediate Similarity	0.7755	NPC469767
Intermediate Similarity	0.7755	NPC469768
Intermediate Similarity	0.7755	NPC469783
Intermediate Similarity	0.7755	NPC469779
Intermediate Similarity	0.7755	NPC469784
Intermediate Similarity	0.7755	NPC469780
Intermediate Similarity	0.7755	NPC469761
Intermediate Similarity	0.7748	NPC321911
Intermediate Similarity	0.7742	NPC318065
Intermediate Similarity	0.7742	NPC475990
Intermediate Similarity	0.7742	NPC206819
Intermediate Similarity	0.7742	NPC474880
Intermediate Similarity	0.7742	NPC221786
Intermediate Similarity	0.7733	NPC63545
Intermediate Similarity	0.7714	NPC476140
Intermediate Similarity	0.7703	NPC469766
Intermediate Similarity	0.7692	NPC81229
Intermediate Similarity	0.7692	NPC255229
Intermediate Similarity	0.7687	NPC110126
Intermediate Similarity	0.7682	NPC477134
Intermediate Similarity	0.7682	NPC469811
Intermediate Similarity	0.7677	NPC216643
Intermediate Similarity	0.7677	NPC286427
Intermediate Similarity	0.7671	NPC84911
Intermediate Similarity	0.7667	NPC470440
Intermediate Similarity	0.7628	NPC41257
Intermediate Similarity	0.7628	NPC477591
Intermediate Similarity	0.7628	NPC293487
Intermediate Similarity	0.7625	NPC474897
Intermediate Similarity	0.7609	NPC182570
Intermediate Similarity	0.7609	NPC265605
Intermediate Similarity	0.7609	NPC48564
Intermediate Similarity	0.7603	NPC96102
Intermediate Similarity	0.7603	NPC261195
Intermediate Similarity	0.7603	NPC218268
Intermediate Similarity	0.7603	NPC29886
Intermediate Similarity	0.7595	NPC90723
Intermediate Similarity	0.7595	NPC317105
Intermediate Similarity	0.7584	NPC277157
Intermediate Similarity	0.7571	NPC476322
Intermediate Similarity	0.7569	NPC82295
Intermediate Similarity	0.7564	NPC129721
Intermediate Similarity	0.7552	NPC476131
Intermediate Similarity	0.7551	NPC125746
Intermediate Similarity	0.7551	NPC105127
Intermediate Similarity	0.755	NPC86288
Intermediate Similarity	0.755	NPC204141
Intermediate Similarity	0.755	NPC469525
Intermediate Similarity	0.7546	NPC280852
Intermediate Similarity	0.7532	NPC194881
Intermediate Similarity	0.7516	NPC92796
Intermediate Similarity	0.7516	NPC135141
Intermediate Similarity	0.75	NPC69914
Intermediate Similarity	0.75	NPC282398
Intermediate Similarity	0.75	NPC478183
Intermediate Similarity	0.7484	NPC478184
Intermediate Similarity	0.7484	NPC200743
Intermediate Similarity	0.7452	NPC236711
Intermediate Similarity	0.7445	NPC240136
Intermediate Similarity	0.7445	NPC297486
Intermediate Similarity	0.7445	NPC471402
Intermediate Similarity	0.7434	NPC314372
Intermediate Similarity	0.7421	NPC470203
Intermediate Similarity	0.7421	NPC478185
Intermediate Similarity	0.7417	NPC190296
Intermediate Similarity	0.7407	NPC91895
Intermediate Similarity	0.7407	NPC194411
Intermediate Similarity	0.74	NPC279081
Intermediate Similarity	0.7391	NPC56233
Intermediate Similarity	0.7391	NPC91958
Intermediate Similarity	0.7378	NPC297034
Intermediate Similarity	0.7375	NPC21174
Intermediate Similarity	0.7375	NPC271797
Intermediate Similarity	0.7372	NPC192209
Intermediate Similarity	0.7372	NPC281094
Intermediate Similarity	0.7368	NPC242556
Intermediate Similarity	0.7358	NPC122141
Intermediate Similarity	0.7358	NPC470204
Intermediate Similarity	0.7355	NPC105818
Intermediate Similarity	0.7355	NPC24678
Intermediate Similarity	0.7353	NPC143156
Intermediate Similarity	0.7333	NPC315348
Intermediate Similarity	0.7333	NPC32002
Intermediate Similarity	0.7333	NPC296163
Intermediate Similarity	0.7333	NPC316811
Intermediate Similarity	0.732	NPC285731
Intermediate Similarity	0.7312	NPC225018
Intermediate Similarity	0.7301	NPC32534
Intermediate Similarity	0.729	NPC2272
Intermediate Similarity	0.729	NPC37548
Intermediate Similarity	0.7285	NPC230002
Intermediate Similarity	0.7278	NPC476464
Intermediate Similarity	0.7273	NPC143872
Intermediate Similarity	0.7273	NPC275305
Intermediate Similarity	0.7273	NPC37423
Intermediate Similarity	0.7266	NPC143603
Intermediate Similarity	0.7261	NPC469763
Intermediate Similarity	0.7261	NPC469760
Intermediate Similarity	0.7261	NPC138842
Intermediate Similarity	0.7261	NPC25008
Intermediate Similarity	0.7261	NPC469786
Intermediate Similarity	0.7261	NPC73952
Intermediate Similarity	0.7261	NPC469765
Intermediate Similarity	0.7261	NPC200214
Intermediate Similarity	0.7261	NPC259644
Intermediate Similarity	0.7256	NPC82331
Intermediate Similarity	0.7229	NPC472122
Intermediate Similarity	0.7229	NPC24594
Intermediate Similarity	0.7226	NPC471957
Intermediate Similarity	0.7215	NPC70922
Intermediate Similarity	0.7215	NPC80597
Intermediate Similarity	0.7215	NPC212376
Intermediate Similarity	0.7215	NPC211572
Intermediate Similarity	0.7215	NPC75540
Intermediate Similarity	0.7208	NPC159856
Intermediate Similarity	0.7206	NPC187036
Intermediate Similarity	0.7203	NPC27740
Intermediate Similarity	0.7202	NPC314919
Intermediate Similarity	0.7186	NPC68354
Intermediate Similarity	0.7186	NPC326575
Intermediate Similarity	0.7179	NPC124005
Intermediate Similarity	0.7179	NPC187951
Intermediate Similarity	0.717	NPC184476
Intermediate Similarity	0.7169	NPC469938
Intermediate Similarity	0.7169	NPC471579
Intermediate Similarity	0.7169	NPC189812
Intermediate Similarity	0.7169	NPC329688
Intermediate Similarity	0.716	NPC8104
Intermediate Similarity	0.716	NPC162799
Intermediate Similarity	0.7152	NPC158129
Intermediate Similarity	0.7143	NPC215795
Intermediate Similarity	0.7143	NPC133261
Intermediate Similarity	0.7143	NPC12649
Intermediate Similarity	0.7143	NPC176199
Intermediate Similarity	0.7134	NPC317430
Intermediate Similarity	0.7134	NPC63751
Intermediate Similarity	0.7133	NPC290094
Intermediate Similarity	0.7132	NPC213774
Intermediate Similarity	0.7126	NPC474958
Intermediate Similarity	0.7126	NPC121903
Intermediate Similarity	0.7122	NPC313449
Intermediate Similarity	0.7118	NPC19679
Intermediate Similarity	0.7117	NPC274229

Drug Structure

NPD6554 OpenBabel08211710072D 29 32 0 0 0 0 0 0 0 0999 V2000 4.0875 0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7195 -2.8849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1643 -1.4772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5765 -2.2862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7576 -0.5636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5820 -2.1817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7631 -0.4591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 -0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 -0.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 -1.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1753 -1.2681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.1808 -1.1636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 27 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 24 2 0 0 0 0 10 24 1 0 0 0 0 11 13 2 3 0 0 0 11 21 1 0 0 0 0 12 14 2 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 23 1 0 0 0 0 15 16 1 0 0 0 0 15 25 2 0 0 0 0 16 26 2 0 0 0 0 17 19 2 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 18 25 1 0 0 0 0 19 29 1 0 0 0 0 20 21 2 0 0 0 0 20 29 1 0 0 0 0 22 26 1 0 0 0 0 23 28 2 0 0 0 0 24 29 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 M CHG 1 28 1 M END $$$$

External Identifiers

TTD	DIB009333
DrugBank	DB06816
ChEMBL	CHEMBL1201303
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI	8687
CAS Number	7187-62-4

Drug Properties

Molecular Weight	382.23
ALogP	0.2362
MLogP	3.99
XLogP	7.629
HDA	2
HBD	0
Rotatable Bonds	9
TPSA	11.53
RO5 Violation	1