NPASS drugs

Drug Information

Drug ID:	NPD1648
Drug Name:	Tolonium
Molecular Formula:	C15H16N3S
Canonical SMILES:	CN(c1ccc2c(c1)[s+]c1c(n2)cc(c(c1)N)C)C
Standard InCHI:	InChI=1S/C15H16N3S/c1-9-6-13-15(8-11(9)16)19-14-7-10(18(2)3)4-5-12(14)17-13/h4-8H,16H2,1-3H3/q+1
Standard InCHIKey:	RQNADZJRELIICT-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1648

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	991
0.1-0.2	11135
0.2-0.3	12855
0.3-0.4	2855
0.4-0.5	1713
0.5-0.6	1065
0.6-0.7	250
0.7-0.8	24
0.8-0.85	1
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	0.898	NPC320863
Intermediate Similarity	0.8165	NPC161108
Intermediate Similarity	0.7425	NPC474791
Intermediate Similarity	0.7368	NPC476140
Intermediate Similarity	0.7303	NPC273714
Intermediate Similarity	0.7297	NPC162689
Intermediate Similarity	0.7297	NPC54102
Intermediate Similarity	0.724	NPC147810
Intermediate Similarity	0.723	NPC81561
Intermediate Similarity	0.7225	NPC66699
Intermediate Similarity	0.7194	NPC173344
Intermediate Similarity	0.7173	NPC175916
Intermediate Similarity	0.7162	NPC148140
Intermediate Similarity	0.7157	NPC149014
Intermediate Similarity	0.7135	NPC164228
Intermediate Similarity	0.7125	NPC314102
Intermediate Similarity	0.7125	NPC251722
Intermediate Similarity	0.7124	NPC122718
Intermediate Similarity	0.7113	NPC124636
Intermediate Similarity	0.7107	NPC198988
Intermediate Similarity	0.7085	NPC77022
Intermediate Similarity	0.7077	NPC193370
Intermediate Similarity	0.7066	NPC33421
Intermediate Similarity	0.7066	NPC148592
Intermediate Similarity	0.705	NPC216221
Intermediate Similarity	0.7037	NPC88097
Remote Similarity	0.6994	NPC2949
Remote Similarity	0.6994	NPC59084
Remote Similarity	0.6974	NPC215519
Remote Similarity	0.6957	NPC325252
Remote Similarity	0.6951	NPC63157
Remote Similarity	0.6951	NPC473868
Remote Similarity	0.6951	NPC88121
Remote Similarity	0.6943	NPC287895
Remote Similarity	0.6943	NPC473417
Remote Similarity	0.6923	NPC250361
Remote Similarity	0.6918	NPC475450
Remote Similarity	0.6899	NPC473587
Remote Similarity	0.6883	NPC41174
Remote Similarity	0.6871	NPC169433
Remote Similarity	0.6859	NPC69277
Remote Similarity	0.6855	NPC475428
Remote Similarity	0.6855	NPC22079
Remote Similarity	0.6845	NPC21605
Remote Similarity	0.6839	NPC46358
Remote Similarity	0.6835	NPC473762
Remote Similarity	0.6821	NPC56765
Remote Similarity	0.6815	NPC151779
Remote Similarity	0.6813	NPC179365
Remote Similarity	0.6788	NPC115611
Remote Similarity	0.6788	NPC284635
Remote Similarity	0.677	NPC473930
Remote Similarity	0.675	NPC282398
Remote Similarity	0.6744	NPC476219
Remote Similarity	0.6727	NPC312092
Remote Similarity	0.6727	NPC104483
Remote Similarity	0.6727	NPC73767
Remote Similarity	0.6726	NPC470440
Remote Similarity	0.6725	NPC470823
Remote Similarity	0.6724	NPC474880
Remote Similarity	0.6724	NPC475990
Remote Similarity	0.6724	NPC221786
Remote Similarity	0.6707	NPC20144
Remote Similarity	0.6686	NPC229173
Remote Similarity	0.6686	NPC215584
Remote Similarity	0.6686	NPC44773
Remote Similarity	0.6647	NPC201380
Remote Similarity	0.6647	NPC179787
Remote Similarity	0.6647	NPC476297
Remote Similarity	0.6647	NPC477134
Remote Similarity	0.6646	NPC218268
Remote Similarity	0.6629	NPC318065
Remote Similarity	0.6629	NPC206819
Remote Similarity	0.6628	NPC470233
Remote Similarity	0.6628	NPC216713
Remote Similarity	0.6627	NPC110126
Remote Similarity	0.6627	NPC204141
Remote Similarity	0.6608	NPC321911
Remote Similarity	0.6608	NPC288445
Remote Similarity	0.6606	NPC125746
Remote Similarity	0.6606	NPC84911
Remote Similarity	0.659	NPC200214
Remote Similarity	0.659	NPC325903
Remote Similarity	0.6588	NPC63545
Remote Similarity	0.6587	NPC469780
Remote Similarity	0.6587	NPC469767
Remote Similarity	0.6587	NPC469761
Remote Similarity	0.6587	NPC469768
Remote Similarity	0.6587	NPC469783
Remote Similarity	0.6587	NPC469779
Remote Similarity	0.6587	NPC469784
Remote Similarity	0.6579	NPC143156
Remote Similarity	0.6571	NPC286427
Remote Similarity	0.657	NPC40070
Remote Similarity	0.657	NPC53947
Remote Similarity	0.6556	NPC91895
Remote Similarity	0.6554	NPC302790
Remote Similarity	0.655	NPC471957
Remote Similarity	0.655	NPC469811
Remote Similarity	0.6548	NPC469766
Remote Similarity	0.6545	NPC261195
Remote Similarity	0.6545	NPC96102
Remote Similarity	0.6545	NPC29886
Remote Similarity	0.6534	NPC6436
Remote Similarity	0.6534	NPC41257
Remote Similarity	0.6517	NPC90723
Remote Similarity	0.6514	NPC476464
Remote Similarity	0.6507	NPC328877
Remote Similarity	0.6506	NPC150259
Remote Similarity	0.6506	NPC105127
Remote Similarity	0.6503	NPC82295
Remote Similarity	0.6491	NPC288838
Remote Similarity	0.6488	NPC238499
Remote Similarity	0.6464	NPC474897
Remote Similarity	0.6453	NPC470111
Remote Similarity	0.6433	NPC314372
Remote Similarity	0.6425	NPC271797
Remote Similarity	0.6425	NPC21174
Remote Similarity	0.642	NPC51054
Remote Similarity	0.6412	NPC190296
Remote Similarity	0.6395	NPC478186
Remote Similarity	0.6391	NPC279081
Remote Similarity	0.6387	NPC313449
Remote Similarity	0.6384	NPC216643
Remote Similarity	0.6384	NPC469897
Remote Similarity	0.6384	NPC236711
Remote Similarity	0.6374	NPC242556
Remote Similarity	0.6374	NPC194411
Remote Similarity	0.6359	NPC272483
Remote Similarity	0.6345	NPC213774
Remote Similarity	0.634	NPC296163
Remote Similarity	0.6337	NPC285731
Remote Similarity	0.6335	NPC166424
Remote Similarity	0.6335	NPC245244
Remote Similarity	0.6335	NPC103119
Remote Similarity	0.6335	NPC146373
Remote Similarity	0.6333	NPC317105
Remote Similarity	0.6331	NPC315348
Remote Similarity	0.6331	NPC32002
Remote Similarity	0.6331	NPC316811
Remote Similarity	0.6324	NPC280852
Remote Similarity	0.6322	NPC37548
Remote Similarity	0.6322	NPC2272
Remote Similarity	0.6313	NPC470204
Remote Similarity	0.6313	NPC469308
Remote Similarity	0.6313	NPC122141
Remote Similarity	0.6306	NPC91958
Remote Similarity	0.6301	NPC143872
Remote Similarity	0.6298	NPC195507
Remote Similarity	0.6298	NPC2165
Remote Similarity	0.6294	NPC230002
Remote Similarity	0.6292	NPC316910
Remote Similarity	0.629	NPC248454
Remote Similarity	0.6289	NPC265605
Remote Similarity	0.6289	NPC182570
Remote Similarity	0.6289	NPC48564
Remote Similarity	0.6286	NPC24678
Remote Similarity	0.6286	NPC105818
Remote Similarity	0.6284	NPC474168
Remote Similarity	0.6282	NPC192209
Remote Similarity	0.6282	NPC476566
Remote Similarity	0.628	NPC476131
Remote Similarity	0.6278	NPC470203
Remote Similarity	0.6273	NPC476322
Remote Similarity	0.6273	NPC27740
Remote Similarity	0.627	NPC189812
Remote Similarity	0.627	NPC275305
Remote Similarity	0.627	NPC37423
Remote Similarity	0.627	NPC329688
Remote Similarity	0.6257	NPC135141
Remote Similarity	0.6257	NPC277157
Remote Similarity	0.6257	NPC92796
Remote Similarity	0.625	NPC201634
Remote Similarity	0.625	NPC82331
Remote Similarity	0.6243	NPC478184
Remote Similarity	0.6243	NPC19679
Remote Similarity	0.6243	NPC469525
Remote Similarity	0.6243	NPC162799
Remote Similarity	0.6243	NPC86288
Remote Similarity	0.6243	NPC478182
Remote Similarity	0.6243	NPC159856
Remote Similarity	0.6242	NPC297486
Remote Similarity	0.6242	NPC240136
Remote Similarity	0.6242	NPC471402
Remote Similarity	0.6242	NPC69914
Remote Similarity	0.6236	NPC184476
Remote Similarity	0.623	NPC317430
Remote Similarity	0.6229	NPC124005
Remote Similarity	0.6222	NPC255229
Remote Similarity	0.6222	NPC81229
Remote Similarity	0.622	NPC89490
Remote Similarity	0.6216	NPC472123
Remote Similarity	0.6216	NPC161861
Remote Similarity	0.6215	NPC469786
Remote Similarity	0.6215	NPC259644
Remote Similarity	0.6215	NPC469760
Remote Similarity	0.6215	NPC469763
Remote Similarity	0.6215	NPC469765
Remote Similarity	0.6215	NPC73952
Remote Similarity	0.6215	NPC25008

Drug Structure

NPD1648 OpenBabel08211701082D 21 23 0 0 0 0 0 0 0 0999 V2000 -3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 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 1.7321 -2.0000 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 -0.0000 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 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 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 -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 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 18 1 0 0 0 0 3 18 1 0 0 0 0 4 5 2 0 0 0 0 4 10 1 0 0 0 0 5 12 1 0 0 0 0 6 9 2 0 0 0 0 6 13 1 0 0 0 0 7 10 2 0 0 0 0 7 14 1 0 0 0 0 8 11 2 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 10 18 1 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 12 17 2 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 19 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 M CHG 1 19 1 M END $$$$

External Identifiers

TTD	DIB001710
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	270.11
ALogP	0.1099
MLogP	2.67
XLogP	2.704
HDA	3
HBD	1
Rotatable Bonds	5
TPSA	42.15
RO5 Violation	0