NPASS drugs

Drug Information

Drug ID:	NPD981
Drug Name:	TRC-4186
Molecular Formula:	C13H13N3O4S2
Canonical SMILES:	OC(=NNS(=O)(=O)C)c1ccc[n+](c1)CC(=O)c1cccs1
Standard InCHI:	InChI=1S/C13H13N3O4S2/c1-22(19,20)15-14-13(18)10-4-2-6-16(8-10)9-11(17)12-5-3-7-21-12/h2-8,15H,9H2,1H3/p+1
Standard InCHIKey:	SHRITMLAKAATEW-UHFFFAOYSA-O
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD981

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	248
0.1-0.2	4447
0.2-0.3	9331
0.3-0.4	12585
0.4-0.5	2273
0.5-0.6	1715
0.6-0.7	281
0.7-0.8	10
0.8-0.85	0
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	0.7588	NPC143325
Intermediate Similarity	0.743	NPC312860
Intermediate Similarity	0.7288	NPC167400
Intermediate Similarity	0.7232	NPC230085
Intermediate Similarity	0.7232	NPC159630
Intermediate Similarity	0.7198	NPC263455
Intermediate Similarity	0.7126	NPC29702
Intermediate Similarity	0.7098	NPC317010
Intermediate Similarity	0.7073	NPC138562
Intermediate Similarity	0.7059	NPC212125
Remote Similarity	0.6989	NPC114310
Remote Similarity	0.6984	NPC41717
Remote Similarity	0.6963	NPC273532
Remote Similarity	0.6959	NPC306397
Remote Similarity	0.6957	NPC107287
Remote Similarity	0.6954	NPC295158
Remote Similarity	0.6943	NPC476419
Remote Similarity	0.6923	NPC112741
Remote Similarity	0.6904	NPC207851
Remote Similarity	0.6898	NPC113812
Remote Similarity	0.6845	NPC138018
Remote Similarity	0.6779	NPC57398
Remote Similarity	0.6776	NPC302159
Remote Similarity	0.6763	NPC165370
Remote Similarity	0.6748	NPC248782
Remote Similarity	0.6731	NPC98864
Remote Similarity	0.6714	NPC472259
Remote Similarity	0.6683	NPC93390
Remote Similarity	0.6649	NPC105811
Remote Similarity	0.6649	NPC209362
Remote Similarity	0.6635	NPC474767
Remote Similarity	0.6631	NPC472260
Remote Similarity	0.663	NPC467188
Remote Similarity	0.6618	NPC78767
Remote Similarity	0.6618	NPC473814
Remote Similarity	0.6598	NPC319456
Remote Similarity	0.6587	NPC474916
Remote Similarity	0.6576	NPC471323
Remote Similarity	0.6573	NPC322488
Remote Similarity	0.6552	NPC238242
Remote Similarity	0.652	NPC255909
Remote Similarity	0.6502	NPC118084
Remote Similarity	0.6492	NPC213914
Remote Similarity	0.6474	NPC33229
Remote Similarity	0.6473	NPC473821
Remote Similarity	0.6464	NPC328029
Remote Similarity	0.6462	NPC328318
Remote Similarity	0.6462	NPC328596
Remote Similarity	0.6462	NPC106757
Remote Similarity	0.6459	NPC272483
Remote Similarity	0.6455	NPC472285
Remote Similarity	0.6455	NPC70406
Remote Similarity	0.6453	NPC241025
Remote Similarity	0.645	NPC164340
Remote Similarity	0.6447	NPC249614
Remote Similarity	0.6429	NPC472288
Remote Similarity	0.6421	NPC251391
Remote Similarity	0.641	NPC471178
Remote Similarity	0.6408	NPC83111
Remote Similarity	0.6402	NPC473239
Remote Similarity	0.6402	NPC88115
Remote Similarity	0.6402	NPC473878
Remote Similarity	0.6398	NPC103361
Remote Similarity	0.639	NPC278434
Remote Similarity	0.6389	NPC330326
Remote Similarity	0.6387	NPC229055
Remote Similarity	0.6383	NPC100726
Remote Similarity	0.6381	NPC74153
Remote Similarity	0.6381	NPC329024
Remote Similarity	0.6377	NPC114974
Remote Similarity	0.6373	NPC80681
Remote Similarity	0.6372	NPC317373
Remote Similarity	0.6364	NPC135950
Remote Similarity	0.6364	NPC302647
Remote Similarity	0.6364	NPC146724
Remote Similarity	0.6359	NPC44354
Remote Similarity	0.6359	NPC103119
Remote Similarity	0.6354	NPC74357
Remote Similarity	0.6348	NPC471589
Remote Similarity	0.6346	NPC56170
Remote Similarity	0.6337	NPC249662
Remote Similarity	0.6337	NPC61011
Remote Similarity	0.6337	NPC73994
Remote Similarity	0.6326	NPC25442
Remote Similarity	0.6326	NPC327592
Remote Similarity	0.6326	NPC12944
Remote Similarity	0.6324	NPC46895
Remote Similarity	0.6321	NPC123395
Remote Similarity	0.6321	NPC81535
Remote Similarity	0.632	NPC475635
Remote Similarity	0.6316	NPC313889
Remote Similarity	0.6303	NPC106824
Remote Similarity	0.6294	NPC98187
Remote Similarity	0.6293	NPC311282
Remote Similarity	0.6292	NPC471313
Remote Similarity	0.6292	NPC471311
Remote Similarity	0.6286	NPC202812
Remote Similarity	0.6284	NPC472752
Remote Similarity	0.6283	NPC470679
Remote Similarity	0.6283	NPC217021
Remote Similarity	0.628	NPC75544
Remote Similarity	0.628	NPC209917
Remote Similarity	0.6279	NPC75498
Remote Similarity	0.6278	NPC315320
Remote Similarity	0.6276	NPC97367
Remote Similarity	0.6274	NPC324245
Remote Similarity	0.6274	NPC320748
Remote Similarity	0.6274	NPC472284
Remote Similarity	0.6274	NPC59033
Remote Similarity	0.6274	NPC317672
Remote Similarity	0.6267	NPC156044
Remote Similarity	0.6263	NPC123906
Remote Similarity	0.6256	NPC325705
Remote Similarity	0.6256	NPC471997
Remote Similarity	0.6256	NPC52831
Remote Similarity	0.625	NPC469489
Remote Similarity	0.625	NPC154339
Remote Similarity	0.625	NPC289086
Remote Similarity	0.625	NPC65408
Remote Similarity	0.6244	NPC284338
Remote Similarity	0.6244	NPC317752
Remote Similarity	0.6238	NPC157583
Remote Similarity	0.6238	NPC83774
Remote Similarity	0.6238	NPC267343
Remote Similarity	0.6233	NPC27041
Remote Similarity	0.6231	NPC91895
Remote Similarity	0.6227	NPC82370
Remote Similarity	0.6224	NPC124542
Remote Similarity	0.6224	NPC471177
Remote Similarity	0.6224	NPC59779
Remote Similarity	0.6221	NPC309498
Remote Similarity	0.6219	NPC139763
Remote Similarity	0.6216	NPC237740
Remote Similarity	0.6215	NPC79223
Remote Similarity	0.6214	NPC282103
Remote Similarity	0.6211	NPC229893
Remote Similarity	0.6204	NPC200836
Remote Similarity	0.6204	NPC53144
Remote Similarity	0.6202	NPC188104
Remote Similarity	0.62	NPC253810
Remote Similarity	0.6199	NPC318299
Remote Similarity	0.6197	NPC212213
Remote Similarity	0.6195	NPC159125
Remote Similarity	0.6193	NPC473057
Remote Similarity	0.6186	NPC32451
Remote Similarity	0.6186	NPC328559
Remote Similarity	0.6183	NPC85443
Remote Similarity	0.6181	NPC70949
Remote Similarity	0.618	NPC151489
Remote Similarity	0.6179	NPC109922
Remote Similarity	0.6179	NPC77061
Remote Similarity	0.6176	NPC24864
Remote Similarity	0.6173	NPC322644
Remote Similarity	0.6173	NPC131718
Remote Similarity	0.6167	NPC478141
Remote Similarity	0.6167	NPC313823
Remote Similarity	0.6164	NPC63041
Remote Similarity	0.6164	NPC475024
Remote Similarity	0.6161	NPC206343
Remote Similarity	0.6161	NPC477908
Remote Similarity	0.6158	NPC248454
Remote Similarity	0.6157	NPC211813
Remote Similarity	0.6157	NPC472069
Remote Similarity	0.6157	NPC472062
Remote Similarity	0.6157	NPC182507
Remote Similarity	0.6157	NPC472063
Remote Similarity	0.6154	NPC324611
Remote Similarity	0.6154	NPC36498
Remote Similarity	0.615	NPC90229
Remote Similarity	0.615	NPC54066
Remote Similarity	0.6147	NPC472287
Remote Similarity	0.6147	NPC472286
Remote Similarity	0.6146	NPC191415
Remote Similarity	0.6143	NPC138370
Remote Similarity	0.6141	NPC291517
Remote Similarity	0.6139	NPC469938
Remote Similarity	0.6139	NPC469529
Remote Similarity	0.6136	NPC472550
Remote Similarity	0.6136	NPC48042
Remote Similarity	0.6136	NPC61038
Remote Similarity	0.6136	NPC304179
Remote Similarity	0.6133	NPC71236
Remote Similarity	0.6131	NPC108469
Remote Similarity	0.6127	NPC248462
Remote Similarity	0.6126	NPC118940
Remote Similarity	0.6126	NPC476467
Remote Similarity	0.6126	NPC111732
Remote Similarity	0.6119	NPC183777
Remote Similarity	0.6111	NPC265100
Remote Similarity	0.6109	NPC309845
Remote Similarity	0.6106	NPC472555
Remote Similarity	0.6101	NPC314930
Remote Similarity	0.6101	NPC469563
Remote Similarity	0.6101	NPC214827
Remote Similarity	0.6099	NPC165837
Remote Similarity	0.6098	NPC271792
Remote Similarity	0.6095	NPC268966
Remote Similarity	0.6094	NPC477516
Remote Similarity	0.6091	NPC470680
Remote Similarity	0.6091	NPC100104

Drug Structure

NPD981 OpenBabel08201723592D 24 25 0 0 0 0 0 0 0 0999 V2000 -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3814 -0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3596 0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8814 0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 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 -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 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -5.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5506 1.4067 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 3 5 1 0 0 0 0 3 7 2 0 0 0 0 4 10 1 0 0 0 0 5 12 2 0 0 0 0 6 16 2 0 0 0 0 7 21 1 0 0 0 0 8 10 2 0 0 0 0 8 16 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 17 2 0 0 0 0 12 21 1 0 0 0 0 13 14 2 3 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 18 24 1 0 0 0 0 19 22 2 0 0 0 0 20 22 2 0 0 0 0 M CHG 1 16 1 M END $$$$

External Identifiers

TTD	DIB009829
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	340.04
ALogP	-2.2347
MLogP	1.9
XLogP	2.498
HDA	6
HBD	2
Rotatable Bonds	8
TPSA	136.33
RO5 Violation	0