NPASS drugs

Drug Information

Drug ID:	NPD3839
Drug Name:	Sepantronium Bromide
Molecular Formula:	C20H19N4O3.BrH
Canonical SMILES:	COCC[n+]1c(C)n(c2c1C(=O)c1ccccc1C2=O)Cc1cnccn1.[Br-]
Standard InCHI:	InChI=1S/C20H19N4O3.BrH/c1-13-23(9-10-27-2)17-18(24(13)12-14-11-21-7-8-22-14)20(26)16-6-4-3-5-15(16)19(17)25;/h3-8,11H,9-10,12H2,1-2H3;1H/q+1;/p-1
Standard InCHIKey:	QBIYUDDJPRGKNJ-UHFFFAOYSA-M
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3839

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	389
0.1-0.2	3097
0.2-0.3	12204
0.3-0.4	11117
0.4-0.5	1975
0.5-0.6	1713
0.6-0.7	379
0.7-0.8	16
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	0.7644	NPC116555
Intermediate Similarity	0.7523	NPC267811
Intermediate Similarity	0.7448	NPC70949
Intermediate Similarity	0.7323	NPC73994
Intermediate Similarity	0.7264	NPC476341
Intermediate Similarity	0.7204	NPC317701
Intermediate Similarity	0.7177	NPC81535
Intermediate Similarity	0.7136	NPC83774
Intermediate Similarity	0.7115	NPC128244
Intermediate Similarity	0.7114	NPC191415
Intermediate Similarity	0.7093	NPC267078
Intermediate Similarity	0.7093	NPC935
Intermediate Similarity	0.7065	NPC61011
Intermediate Similarity	0.7061	NPC474357
Intermediate Similarity	0.7035	NPC317054
Intermediate Similarity	0.7019	NPC326422
Remote Similarity	0.6995	NPC102755
Remote Similarity	0.6974	NPC470323
Remote Similarity	0.6963	NPC470679
Remote Similarity	0.6963	NPC217021
Remote Similarity	0.6961	NPC46895
Remote Similarity	0.6957	NPC324091
Remote Similarity	0.6923	NPC147983
Remote Similarity	0.6923	NPC177996
Remote Similarity	0.6901	NPC121327
Remote Similarity	0.6881	NPC237188
Remote Similarity	0.6872	NPC80681
Remote Similarity	0.6866	NPC469529
Remote Similarity	0.684	NPC167710
Remote Similarity	0.6839	NPC251391
Remote Similarity	0.6792	NPC472116
Remote Similarity	0.6792	NPC102592
Remote Similarity	0.6792	NPC79356
Remote Similarity	0.6774	NPC472259
Remote Similarity	0.6768	NPC265100
Remote Similarity	0.6765	NPC12649
Remote Similarity	0.6763	NPC133003
Remote Similarity	0.6762	NPC74619
Remote Similarity	0.6759	NPC143977
Remote Similarity	0.6759	NPC57398
Remote Similarity	0.6749	NPC151635
Remote Similarity	0.6741	NPC238945
Remote Similarity	0.6736	NPC313889
Remote Similarity	0.6736	NPC473878
Remote Similarity	0.673	NPC216550
Remote Similarity	0.6729	NPC474916
Remote Similarity	0.6716	NPC157583
Remote Similarity	0.6715	NPC477003
Remote Similarity	0.6712	NPC153980
Remote Similarity	0.6712	NPC471194
Remote Similarity	0.6712	NPC6865
Remote Similarity	0.6712	NPC471193
Remote Similarity	0.6701	NPC70406
Remote Similarity	0.67	NPC56233
Remote Similarity	0.6698	NPC304203
Remote Similarity	0.6698	NPC237414
Remote Similarity	0.6697	NPC123839
Remote Similarity	0.6696	NPC471192
Remote Similarity	0.6684	NPC123906
Remote Similarity	0.6683	NPC478182
Remote Similarity	0.6682	NPC476460
Remote Similarity	0.6682	NPC266249
Remote Similarity	0.6667	NPC470680
Remote Similarity	0.6667	NPC72956
Remote Similarity	0.6667	NPC100104
Remote Similarity	0.6651	NPC17273
Remote Similarity	0.6651	NPC135601
Remote Similarity	0.6651	NPC141612
Remote Similarity	0.665	NPC252572
Remote Similarity	0.6638	NPC116622
Remote Similarity	0.6637	NPC118940
Remote Similarity	0.6636	NPC54537
Remote Similarity	0.6635	NPC21429
Remote Similarity	0.6635	NPC285923
Remote Similarity	0.6634	NPC284775
Remote Similarity	0.6633	NPC209362
Remote Similarity	0.6632	NPC100726
Remote Similarity	0.6617	NPC114637
Remote Similarity	0.6615	NPC472260
Remote Similarity	0.6591	NPC472064
Remote Similarity	0.6585	NPC63109
Remote Similarity	0.6566	NPC213914
Remote Similarity	0.6565	NPC229893
Remote Similarity	0.6562	NPC473218
Remote Similarity	0.6562	NPC470702
Remote Similarity	0.655	NPC242116
Remote Similarity	0.6546	NPC105811
Remote Similarity	0.6544	NPC123395
Remote Similarity	0.6533	NPC474492
Remote Similarity	0.6533	NPC470703
Remote Similarity	0.6533	NPC293487
Remote Similarity	0.6528	NPC467188
Remote Similarity	0.6518	NPC242923
Remote Similarity	0.6517	NPC478184
Remote Similarity	0.6516	NPC238457
Remote Similarity	0.6509	NPC255909
Remote Similarity	0.6494	NPC476817
Remote Similarity	0.649	NPC40530
Remote Similarity	0.649	NPC477042
Remote Similarity	0.649	NPC88110
Remote Similarity	0.649	NPC314281
Remote Similarity	0.6486	NPC243850
Remote Similarity	0.6479	NPC469489
Remote Similarity	0.6471	NPC327592
Remote Similarity	0.6471	NPC88115
Remote Similarity	0.6468	NPC474767
Remote Similarity	0.6456	NPC158055
Remote Similarity	0.6456	NPC293216
Remote Similarity	0.6455	NPC472069
Remote Similarity	0.6455	NPC472063
Remote Similarity	0.6455	NPC106757
Remote Similarity	0.6455	NPC472062
Remote Similarity	0.6453	NPC478183
Remote Similarity	0.6452	NPC106824
Remote Similarity	0.645	NPC253987
Remote Similarity	0.6447	NPC27041
Remote Similarity	0.6444	NPC54981
Remote Similarity	0.6441	NPC317373
Remote Similarity	0.6435	NPC135950
Remote Similarity	0.6432	NPC171393
Remote Similarity	0.6432	NPC295452
Remote Similarity	0.6432	NPC477979
Remote Similarity	0.6429	NPC159125
Remote Similarity	0.6422	NPC34837
Remote Similarity	0.642	NPC477418
Remote Similarity	0.642	NPC477420
Remote Similarity	0.6419	NPC272458
Remote Similarity	0.6411	NPC24864
Remote Similarity	0.6411	NPC16659
Remote Similarity	0.64	NPC124276
Remote Similarity	0.6398	NPC467063
Remote Similarity	0.6396	NPC132539
Remote Similarity	0.6393	NPC103361
Remote Similarity	0.6393	NPC284338
Remote Similarity	0.639	NPC32534
Remote Similarity	0.6386	NPC478185
Remote Similarity	0.638	NPC328318
Remote Similarity	0.638	NPC328596
Remote Similarity	0.6368	NPC226184
Remote Similarity	0.6368	NPC76544
Remote Similarity	0.6368	NPC472065
Remote Similarity	0.6364	NPC265710
Remote Similarity	0.6364	NPC469975
Remote Similarity	0.6356	NPC472070
Remote Similarity	0.6356	NPC69843
Remote Similarity	0.6355	NPC103119
Remote Similarity	0.6351	NPC143533
Remote Similarity	0.6335	NPC469308
Remote Similarity	0.6332	NPC470732
Remote Similarity	0.6332	NPC470731
Remote Similarity	0.633	NPC292361
Remote Similarity	0.6324	NPC71132
Remote Similarity	0.6324	NPC233380
Remote Similarity	0.6324	NPC115232
Remote Similarity	0.6321	NPC258480
Remote Similarity	0.632	NPC308906
Remote Similarity	0.6318	NPC18308
Remote Similarity	0.6318	NPC477004
Remote Similarity	0.6318	NPC472832
Remote Similarity	0.6316	NPC234987
Remote Similarity	0.6316	NPC221100
Remote Similarity	0.6316	NPC234078
Remote Similarity	0.6316	NPC282247
Remote Similarity	0.6313	NPC198673
Remote Similarity	0.6313	NPC471655
Remote Similarity	0.6311	NPC71238
Remote Similarity	0.6311	NPC91895
Remote Similarity	0.6309	NPC327095
Remote Similarity	0.6309	NPC312942
Remote Similarity	0.6309	NPC216612
Remote Similarity	0.6307	NPC30540
Remote Similarity	0.6305	NPC470203
Remote Similarity	0.6303	NPC470677
Remote Similarity	0.6301	NPC78767
Remote Similarity	0.6301	NPC473814
Remote Similarity	0.63	NPC229055
Remote Similarity	0.6298	NPC469938
Remote Similarity	0.6296	NPC473763
Remote Similarity	0.6296	NPC117244
Remote Similarity	0.6293	NPC323969
Remote Similarity	0.6287	NPC300238
Remote Similarity	0.6284	NPC93390
Remote Similarity	0.6283	NPC167285
Remote Similarity	0.6282	NPC40455
Remote Similarity	0.628	NPC262338
Remote Similarity	0.6274	NPC470205
Remote Similarity	0.6273	NPC168911
Remote Similarity	0.6272	NPC318299
Remote Similarity	0.6271	NPC323244
Remote Similarity	0.6269	NPC74357
Remote Similarity	0.6263	NPC102664
Remote Similarity	0.6263	NPC282531
Remote Similarity	0.6262	NPC476527
Remote Similarity	0.6262	NPC118084
Remote Similarity	0.6261	NPC62995
Remote Similarity	0.6261	NPC322064
Remote Similarity	0.6256	NPC182940
Remote Similarity	0.6256	NPC470204
Remote Similarity	0.6255	NPC19170
Remote Similarity	0.6255	NPC77101

Drug Structure

NPD3839 OpenBabel08211704332D 28 30 0 0 0 0 0 0 0 0999 V2000 2.1557 -4.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4637 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1586 -4.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1586 -5.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2926 -3.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2926 -5.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -7.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -6.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4344 -2.9373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1036 -2.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1473 -7.6165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4344 -6.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1557 -4.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4563 -6.6654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4266 -4.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4266 -5.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6945 -4.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6945 -5.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5605 -3.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5605 -5.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1691 -7.8244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -5.9223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7435 -3.8884 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7435 -5.5064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5605 -2.6974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5605 -6.6974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7946 -1.2431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8101 -0.1858 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 27 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 15 2 0 0 0 0 6 16 2 0 0 0 0 7 8 1 0 0 0 0 7 21 2 0 0 0 0 8 22 2 0 0 0 0 9 10 1 0 0 0 0 9 23 1 0 0 0 0 10 27 1 0 0 0 0 11 14 2 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 24 1 0 0 0 0 13 23 2 0 0 0 0 13 24 1 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 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 25 2 0 0 0 0 20 26 2 0 0 0 0 M CHG 2 23 1 28 -1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	363.15
ALogP	-1.924
MLogP	2.89
XLogP	2.099
HDA	6
HBD	0
Rotatable Bonds	7
TPSA	77.96
RO5 Violation	0