NPASS drugs

Drug Information

Drug ID:	NPD5502
Drug Name:	Dithiazanine Iodide
Molecular Formula:	C23H23N2S2.HI
Canonical SMILES:	CC[n+]1c(C=CC=CC=c2sc3c(n2CC)cccc3)sc2c1cccc2.[I-]
Standard InCHI:	InChI=1S/C23H23N2S2.HI/c1-3-24-18-12-8-10-14-20(18)26-22(24)16-6-5-7-17-23-25(4-2)19-13-9-11-15-21(19)27-23;/h5-17H,3-4H2,1-2H3;1H/q+1;/p-1
Standard InCHIKey:	MNQDKWZEUULFPX-UHFFFAOYSA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5502

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	1485
0.1-0.2	11342
0.2-0.3	12852
0.3-0.4	2420
0.4-0.5	1853
0.5-0.6	790
0.6-0.7	141
0.7-0.8	2
0.8-0.85	4
0.85-0.9	1
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
High Similarity	0.8741	NPC273714
Intermediate Similarity	0.8417	NPC287895
Intermediate Similarity	0.8333	NPC69277
Intermediate Similarity	0.8143	NPC151779
Intermediate Similarity	0.8054	NPC320863
Intermediate Similarity	0.7987	NPC161108
Intermediate Similarity	0.7353	NPC164228
Remote Similarity	0.6975	NPC148592
Remote Similarity	0.6893	NPC49051
Remote Similarity	0.6872	NPC188104
Remote Similarity	0.6821	NPC476140
Remote Similarity	0.675	NPC88121
Remote Similarity	0.6625	NPC104483
Remote Similarity	0.6604	NPC150259
Remote Similarity	0.6575	NPC143156
Remote Similarity	0.6566	NPC53947
Remote Similarity	0.6527	NPC470823
Remote Similarity	0.6507	NPC473901
Remote Similarity	0.6503	NPC20144
Remote Similarity	0.65	NPC251722
Remote Similarity	0.65	NPC314102
Remote Similarity	0.6485	NPC288838
Remote Similarity	0.6424	NPC285731
Remote Similarity	0.6392	NPC475450
Remote Similarity	0.6387	NPC135488
Remote Similarity	0.638	NPC2949
Remote Similarity	0.638	NPC59084
Remote Similarity	0.6376	NPC476566
Remote Similarity	0.6375	NPC198988
Remote Similarity	0.6369	NPC40070
Remote Similarity	0.6341	NPC63157
Remote Similarity	0.6341	NPC473868
Remote Similarity	0.634	NPC56856
Remote Similarity	0.6337	NPC474791
Remote Similarity	0.6337	NPC474880
Remote Similarity	0.6337	NPC221786
Remote Similarity	0.6337	NPC475990
Remote Similarity	0.6333	NPC81561
Remote Similarity	0.6331	NPC213774
Remote Similarity	0.6331	NPC216713
Remote Similarity	0.6329	NPC22079
Remote Similarity	0.6319	NPC73767
Remote Similarity	0.6319	NPC231655
Remote Similarity	0.6301	NPC229173
Remote Similarity	0.6294	NPC200214
Remote Similarity	0.6294	NPC147810
Remote Similarity	0.6291	NPC54102
Remote Similarity	0.6291	NPC162689
Remote Similarity	0.6282	NPC250361
Remote Similarity	0.628	NPC469768
Remote Similarity	0.628	NPC469761
Remote Similarity	0.628	NPC469783
Remote Similarity	0.628	NPC469780
Remote Similarity	0.628	NPC469784
Remote Similarity	0.628	NPC469767
Remote Similarity	0.628	NPC469779
Remote Similarity	0.6279	NPC216643
Remote Similarity	0.6271	NPC91895
Remote Similarity	0.6271	NPC476103
Remote Similarity	0.6269	NPC173344
Remote Similarity	0.6267	NPC148140
Remote Similarity	0.6266	NPC473587
Remote Similarity	0.6258	NPC122718
Remote Similarity	0.6257	NPC476297
Remote Similarity	0.6257	NPC476219
Remote Similarity	0.625	NPC471957
Remote Similarity	0.625	NPC11863
Remote Similarity	0.6243	NPC135141
Remote Similarity	0.6243	NPC92796
Remote Similarity	0.6242	NPC469766
Remote Similarity	0.6238	NPC149014
Remote Similarity	0.6235	NPC470233
Remote Similarity	0.6235	NPC325252
Remote Similarity	0.6234	NPC41174
Remote Similarity	0.6226	NPC475428
Remote Similarity	0.622	NPC110126
Remote Similarity	0.622	NPC88097
Remote Similarity	0.6209	NPC249662
Remote Similarity	0.6203	NPC473762
Remote Similarity	0.6196	NPC84911
Remote Similarity	0.6194	NPC46358
Remote Similarity	0.6188	NPC179365
Remote Similarity	0.6188	NPC248454
Remote Similarity	0.6185	NPC316910
Remote Similarity	0.6182	NPC238499
Remote Similarity	0.6178	NPC75999
Remote Similarity	0.6176	NPC77022
Remote Similarity	0.6176	NPC33421
Remote Similarity	0.6169	NPC265605
Remote Similarity	0.6169	NPC182570
Remote Similarity	0.6169	NPC48564
Remote Similarity	0.6154	NPC328877
Remote Similarity	0.6154	NPC21605
Remote Similarity	0.6154	NPC470111
Remote Similarity	0.6149	NPC473930
Remote Similarity	0.6146	NPC216221
Remote Similarity	0.6135	NPC96102
Remote Similarity	0.6135	NPC261195
Remote Similarity	0.6135	NPC218268
Remote Similarity	0.6135	NPC29886
Remote Similarity	0.6127	NPC51054
Remote Similarity	0.6105	NPC200743
Remote Similarity	0.6104	NPC215519
Remote Similarity	0.6102	NPC2165
Remote Similarity	0.6102	NPC195507
Remote Similarity	0.6099	NPC475534
Remote Similarity	0.6099	NPC161242
Remote Similarity	0.6099	NPC476080
Remote Similarity	0.6098	NPC105127
Remote Similarity	0.6098	NPC125746
Remote Similarity	0.6089	NPC474897
Remote Similarity	0.6087	NPC82295
Remote Similarity	0.6084	NPC115611
Remote Similarity	0.6066	NPC475330
Remote Similarity	0.6059	NPC179787
Remote Similarity	0.6059	NPC201380
Remote Similarity	0.6057	NPC56765
Remote Similarity	0.6057	NPC318065
Remote Similarity	0.6057	NPC206819
Remote Similarity	0.6054	NPC163055
Remote Similarity	0.6051	NPC476322
Remote Similarity	0.6045	NPC478182
Remote Similarity	0.6045	NPC317105
Remote Similarity	0.6044	NPC280852
Remote Similarity	0.6036	NPC470440
Remote Similarity	0.6036	NPC314372
Remote Similarity	0.6033	NPC25316
Remote Similarity	0.6033	NPC314919
Remote Similarity	0.6033	NPC229160
Remote Similarity	0.6033	NPC174652
Remote Similarity	0.6033	NPC263485
Remote Similarity	0.6029	NPC153467
Remote Similarity	0.6024	NPC32002
Remote Similarity	0.6024	NPC315348
Remote Similarity	0.6024	NPC316811
Remote Similarity	0.6023	NPC255229
Remote Similarity	0.6023	NPC81229
Remote Similarity	0.6023	NPC321911
Remote Similarity	0.6013	NPC240136
Remote Similarity	0.6013	NPC471402
Remote Similarity	0.6013	NPC297486
Remote Similarity	0.6012	NPC190296
Remote Similarity	0.6012	NPC325903
Remote Similarity	0.6	NPC286427
Remote Similarity	0.6	NPC473417
Remote Similarity	0.6	NPC129721
Remote Similarity	0.6	NPC474168
Remote Similarity	0.6	NPC63545
Remote Similarity	0.599	NPC138562
Remote Similarity	0.5989	NPC96016
Remote Similarity	0.5988	NPC279081
Remote Similarity	0.5988	NPC24678
Remote Similarity	0.5988	NPC105818
Remote Similarity	0.5966	NPC6436
Remote Similarity	0.5966	NPC477591
Remote Similarity	0.5966	NPC41257
Remote Similarity	0.5965	NPC469811
Remote Similarity	0.5964	NPC169433
Remote Similarity	0.5963	NPC476131
Remote Similarity	0.5952	NPC277157
Remote Similarity	0.5944	NPC24990
Remote Similarity	0.5941	NPC204141
Remote Similarity	0.5934	NPC477611
Remote Similarity	0.5932	NPC44773
Remote Similarity	0.5932	NPC215584
Remote Similarity	0.593	NPC37548
Remote Similarity	0.593	NPC2272
Remote Similarity	0.5928	NPC312092
Remote Similarity	0.5926	NPC69914
Remote Similarity	0.5922	NPC473886
Remote Similarity	0.592	NPC469765
Remote Similarity	0.592	NPC25008
Remote Similarity	0.592	NPC73952
Remote Similarity	0.592	NPC469760
Remote Similarity	0.592	NPC469786
Remote Similarity	0.592	NPC469763
Remote Similarity	0.592	NPC259644
Remote Similarity	0.592	NPC281094
Remote Similarity	0.5906	NPC478186
Remote Similarity	0.5906	NPC143872
Remote Similarity	0.5903	NPC83987
Remote Similarity	0.5902	NPC469938
Remote Similarity	0.5899	NPC194881
Remote Similarity	0.5894	NPC296163
Remote Similarity	0.5893	NPC230002
Remote Similarity	0.5893	NPC284635
Remote Similarity	0.5889	NPC475920
Remote Similarity	0.5888	NPC469308
Remote Similarity	0.5886	NPC75540
Remote Similarity	0.5886	NPC211572
Remote Similarity	0.5886	NPC70922
Remote Similarity	0.5886	NPC212376
Remote Similarity	0.5886	NPC80597
Remote Similarity	0.5882	NPC242556
Remote Similarity	0.5876	NPC293487
Remote Similarity	0.5872	NPC477134
Remote Similarity	0.5871	NPC91958
Remote Similarity	0.5867	NPC27802
Remote Similarity	0.5866	NPC8104
Remote Similarity	0.5866	NPC90723

Drug Structure

NPD5502 OpenBabel08211708292D 28 30 0 0 0 0 0 0 0 0999 V2000 0.5000 -4.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5897 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 -4.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9206 -1.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1418 -3.8692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6418 -4.7353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1418 -3.8692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0733 -1.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9127 -2.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9394 -0.7866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9127 -3.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0733 -2.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0467 -2.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8054 -1.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0467 -4.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6418 -4.7353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6418 -3.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9394 -2.7866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1806 -2.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8054 -2.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1806 -3.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1418 -3.8692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6418 -3.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1473 -3.7647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2296 -2.1942 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.5485 -2.9557 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.2296 -3.8122 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1637 -2.9073 0.0000 I 0 5 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 5 6 2 3 0 0 0 5 7 1 0 0 0 0 6 16 1 0 0 0 0 7 17 2 3 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 18 2 0 0 0 0 13 19 2 0 0 0 0 14 20 2 0 0 0 0 15 21 2 0 0 0 0 16 22 2 3 0 0 0 17 23 1 0 0 0 0 18 20 1 0 0 0 0 18 24 1 0 0 0 0 19 21 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 22 24 1 0 0 0 0 22 26 1 0 0 0 0 23 25 2 0 0 0 0 23 27 1 0 0 0 0 M CHG 2 25 1 28 -1 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	391.13
ALogP	1.8686
MLogP	3.55
XLogP	7.264
HDA	1
HBD	0
Rotatable Bonds	7
TPSA	60.66
RO5 Violation	1