NPASS drugs

Drug Information

Drug ID:	NPD5998
Drug Name:
Molecular Formula:	C24H30N4O4S
Canonical SMILES:	CC(c1noc(n1)N1CCC(CC1)CCOc1ccc(nc1)c1ccc(cc1)S(=O)(=O)C)C
Standard InCHI:	InChI=1S/C24H30N4O4S/c1-17(2)23-26-24(32-27-23)28-13-10-18(11-14-28)12-15-31-20-6-9-22(25-16-20)19-4-7-21(8-5-19)33(3,29)30/h4-9,16-18H,10-15H2,1-3H3
Standard InCHIKey:	HWRHYSUKHZYCAU-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5998

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	563
0.1-0.2	4389
0.2-0.3	8729
0.3-0.4	12142
0.4-0.5	2982
0.5-0.6	1681
0.6-0.7	401
0.7-0.8	3
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	0.7162	NPC267928
Intermediate Similarity	0.7045	NPC315822
Intermediate Similarity	0.7004	NPC287208
Remote Similarity	0.6979	NPC475774
Remote Similarity	0.6957	NPC30540
Remote Similarity	0.692	NPC222592
Remote Similarity	0.692	NPC168486
Remote Similarity	0.6917	NPC242923
Remote Similarity	0.6914	NPC316756
Remote Similarity	0.6905	NPC24802
Remote Similarity	0.6865	NPC141053
Remote Similarity	0.6849	NPC323345
Remote Similarity	0.6849	NPC470164
Remote Similarity	0.6812	NPC74382
Remote Similarity	0.6812	NPC206251
Remote Similarity	0.6809	NPC39092
Remote Similarity	0.6803	NPC274982
Remote Similarity	0.6792	NPC82548
Remote Similarity	0.679	NPC476287
Remote Similarity	0.6789	NPC308906
Remote Similarity	0.678	NPC19872
Remote Similarity	0.6773	NPC314954
Remote Similarity	0.6765	NPC245816
Remote Similarity	0.6765	NPC476138
Remote Similarity	0.6759	NPC469554
Remote Similarity	0.6749	NPC26679
Remote Similarity	0.6737	NPC476578
Remote Similarity	0.6737	NPC476582
Remote Similarity	0.6737	NPC4071
Remote Similarity	0.6736	NPC118832
Remote Similarity	0.6736	NPC165349
Remote Similarity	0.6736	NPC47059
Remote Similarity	0.6736	NPC290689
Remote Similarity	0.6736	NPC329708
Remote Similarity	0.6736	NPC274291
Remote Similarity	0.6736	NPC264166
Remote Similarity	0.6732	NPC471614
Remote Similarity	0.6732	NPC180504
Remote Similarity	0.6719	NPC160666
Remote Similarity	0.6718	NPC472067
Remote Similarity	0.6718	NPC472031
Remote Similarity	0.6718	NPC472066
Remote Similarity	0.6694	NPC174758
Remote Similarity	0.6694	NPC174672
Remote Similarity	0.6693	NPC101543
Remote Similarity	0.6693	NPC132631
Remote Similarity	0.6693	NPC103687
Remote Similarity	0.6692	NPC56271
Remote Similarity	0.668	NPC313189
Remote Similarity	0.6667	NPC287437
Remote Similarity	0.6667	NPC36229
Remote Similarity	0.6667	NPC16452
Remote Similarity	0.6667	NPC470474
Remote Similarity	0.6667	NPC476581
Remote Similarity	0.6653	NPC476465
Remote Similarity	0.6653	NPC471615
Remote Similarity	0.6638	NPC472289
Remote Similarity	0.6628	NPC472434
Remote Similarity	0.6626	NPC185782
Remote Similarity	0.6624	NPC133140
Remote Similarity	0.6624	NPC195268
Remote Similarity	0.6614	NPC130570
Remote Similarity	0.6612	NPC296482
Remote Similarity	0.6612	NPC202768
Remote Similarity	0.6612	NPC53069
Remote Similarity	0.6611	NPC469308
Remote Similarity	0.6598	NPC285558
Remote Similarity	0.6596	NPC198673
Remote Similarity	0.6593	NPC478013
Remote Similarity	0.659	NPC477795
Remote Similarity	0.659	NPC477796
Remote Similarity	0.659	NPC477806
Remote Similarity	0.659	NPC477805
Remote Similarity	0.6581	NPC92111
Remote Similarity	0.658	NPC20249
Remote Similarity	0.6578	NPC472068
Remote Similarity	0.657	NPC472111
Remote Similarity	0.6569	NPC176538
Remote Similarity	0.6567	NPC224327
Remote Similarity	0.6555	NPC168911
Remote Similarity	0.6545	NPC471603
Remote Similarity	0.6543	NPC135549
Remote Similarity	0.6542	NPC31930
Remote Similarity	0.6538	NPC76748
Remote Similarity	0.6532	NPC177404
Remote Similarity	0.6531	NPC167860
Remote Similarity	0.6531	NPC123976
Remote Similarity	0.6525	NPC307963
Remote Similarity	0.6508	NPC216612
Remote Similarity	0.6504	NPC208284
Remote Similarity	0.65	NPC477019
Remote Similarity	0.6496	NPC296527
Remote Similarity	0.6493	NPC472435
Remote Similarity	0.649	NPC469589
Remote Similarity	0.6485	NPC239954
Remote Similarity	0.6484	NPC314056
Remote Similarity	0.6478	NPC96405
Remote Similarity	0.6478	NPC94157
Remote Similarity	0.6478	NPC112206
Remote Similarity	0.6478	NPC202605
Remote Similarity	0.6478	NPC171409
Remote Similarity	0.6478	NPC472098
Remote Similarity	0.6473	NPC232727
Remote Similarity	0.6468	NPC134079
Remote Similarity	0.6466	NPC8022
Remote Similarity	0.6466	NPC26543
Remote Similarity	0.6466	NPC470799
Remote Similarity	0.646	NPC476518
Remote Similarity	0.6454	NPC213530
Remote Similarity	0.6454	NPC193267
Remote Similarity	0.645	NPC99891
Remote Similarity	0.645	NPC266551
Remote Similarity	0.6439	NPC478011
Remote Similarity	0.6439	NPC478012
Remote Similarity	0.6432	NPC329793
Remote Similarity	0.6432	NPC121658
Remote Similarity	0.6432	NPC234197
Remote Similarity	0.6432	NPC14651
Remote Similarity	0.6421	NPC472436
Remote Similarity	0.6421	NPC150447
Remote Similarity	0.642	NPC115595
Remote Similarity	0.6416	NPC314176
Remote Similarity	0.6414	NPC314270
Remote Similarity	0.6411	NPC264176
Remote Similarity	0.6406	NPC187145
Remote Similarity	0.6406	NPC186351
Remote Similarity	0.6402	NPC251090
Remote Similarity	0.64	NPC170114
Remote Similarity	0.64	NPC288349
Remote Similarity	0.6395	NPC284559
Remote Similarity	0.6392	NPC125597
Remote Similarity	0.6379	NPC219963
Remote Similarity	0.6371	NPC102593
Remote Similarity	0.6371	NPC196718
Remote Similarity	0.6367	NPC153467
Remote Similarity	0.6364	NPC132642
Remote Similarity	0.636	NPC470549
Remote Similarity	0.6356	NPC118511
Remote Similarity	0.6346	NPC329631
Remote Similarity	0.6346	NPC220852
Remote Similarity	0.6342	NPC157931
Remote Similarity	0.6342	NPC110151
Remote Similarity	0.6342	NPC257851
Remote Similarity	0.634	NPC75179
Remote Similarity	0.6339	NPC310118
Remote Similarity	0.6336	NPC285343
Remote Similarity	0.6324	NPC313804
Remote Similarity	0.6324	NPC292958
Remote Similarity	0.6324	NPC315804
Remote Similarity	0.632	NPC469592
Remote Similarity	0.632	NPC471080
Remote Similarity	0.632	NPC266931
Remote Similarity	0.6318	NPC226202
Remote Similarity	0.6316	NPC475910
Remote Similarity	0.631	NPC12100
Remote Similarity	0.6309	NPC161887
Remote Similarity	0.6302	NPC171393
Remote Similarity	0.6302	NPC295452
Remote Similarity	0.6299	NPC472099
Remote Similarity	0.6298	NPC295228
Remote Similarity	0.6298	NPC470017
Remote Similarity	0.6293	NPC472168
Remote Similarity	0.6292	NPC280638
Remote Similarity	0.6285	NPC469594
Remote Similarity	0.6281	NPC212213
Remote Similarity	0.6275	NPC17305
Remote Similarity	0.6275	NPC473317
Remote Similarity	0.6274	NPC470022
Remote Similarity	0.6273	NPC314882
Remote Similarity	0.627	NPC148183
Remote Similarity	0.627	NPC152768
Remote Similarity	0.6269	NPC476999
Remote Similarity	0.6269	NPC475253
Remote Similarity	0.6269	NPC471891
Remote Similarity	0.6268	NPC152620
Remote Similarity	0.6266	NPC13880
Remote Similarity	0.6265	NPC5145
Remote Similarity	0.6265	NPC85273
Remote Similarity	0.626	NPC17565
Remote Similarity	0.626	NPC250178
Remote Similarity	0.6255	NPC476997
Remote Similarity	0.6255	NPC271215
Remote Similarity	0.6255	NPC284678
Remote Similarity	0.6255	NPC149471
Remote Similarity	0.6255	NPC471762
Remote Similarity	0.6255	NPC470504
Remote Similarity	0.625	NPC211997
Remote Similarity	0.625	NPC26850
Remote Similarity	0.625	NPC84853
Remote Similarity	0.625	NPC289786
Remote Similarity	0.6245	NPC295898
Remote Similarity	0.6245	NPC211813
Remote Similarity	0.6245	NPC305984
Remote Similarity	0.624	NPC319232
Remote Similarity	0.624	NPC24370
Remote Similarity	0.6239	NPC118776
Remote Similarity	0.6237	NPC477633
Remote Similarity	0.6234	NPC117244
Remote Similarity	0.6234	NPC473763
Remote Similarity	0.6231	NPC476998

Drug Structure

NPD5998 OpenBabel08211708292D 33 36 0 0 0 0 0 0 0 0999 V2000 11.9250 6.0978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2205 7.6801 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 2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1160 6.6856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2024 6.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9945 5.3007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3364 6.7788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 4.3301 0.0000 N 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 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5933 6.1097 0.0000 O 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 1 17 1 0 0 0 0 2 17 1 0 0 0 0 3 33 1 0 0 0 0 4 7 1 0 0 0 0 4 19 2 0 0 0 0 5 8 2 0 0 0 0 5 19 1 0 0 0 0 6 9 2 0 0 0 0 6 20 1 0 0 0 0 7 21 2 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 13 1 0 0 0 0 10 18 1 0 0 0 0 11 14 1 0 0 0 0 11 18 1 0 0 0 0 12 15 1 0 0 0 0 12 18 1 0 0 0 0 13 28 1 0 0 0 0 14 28 1 0 0 0 0 15 31 1 0 0 0 0 16 20 2 0 0 0 0 16 25 1 0 0 0 0 17 23 1 0 0 0 0 19 22 1 0 0 0 0 20 31 1 0 0 0 0 21 33 1 0 0 0 0 22 25 2 0 0 0 0 23 26 1 0 0 0 0 23 27 2 0 0 0 0 24 26 2 0 0 0 0 24 28 1 0 0 0 0 24 32 1 0 0 0 0 27 32 1 0 0 0 0 29 33 2 0 0 0 0 30 33 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000407
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	71301143
ChEBI
CAS Number

Drug Properties

Molecular Weight	470.20
ALogP	-1.1803
MLogP	3.11
XLogP	4.725
HDA	5
HBD	0
Rotatable Bonds	11
TPSA	106.8
RO5 Violation	0