NPASS drugs

Drug Information

Drug ID:	NPD5755
Drug Name:
Molecular Formula:	C23H34N2OS2
Canonical SMILES:	CN(CCCCCCCCSc1nc(ccc1C(=O)c1cccs1)C(C)C)C
Standard InCHI:	InChI=1S/C23H34N2OS2/c1-18(2)20-14-13-19(22(26)21-12-11-17-27-21)23(24-20)28-16-10-8-6-5-7-9-15-25(3)4/h11-14,17-18H,5-10,15-16H2,1-4H3
Standard InCHIKey:	HAGHKJDWBDSFKC-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5755

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	374
0.1-0.2	3306
0.2-0.3	12252
0.3-0.4	10913
0.4-0.5	1932
0.5-0.6	1701
0.6-0.7	407
0.7-0.8	5
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	0.7151	NPC265100
Intermediate Similarity	0.7081	NPC83774
Intermediate Similarity	0.7033	NPC70949
Intermediate Similarity	0.7005	NPC73994
Intermediate Similarity	0.7005	NPC61011
Remote Similarity	0.6989	NPC70406
Remote Similarity	0.6985	NPC138562
Remote Similarity	0.6983	NPC80681
Remote Similarity	0.6979	NPC324091
Remote Similarity	0.6973	NPC469529
Remote Similarity	0.6961	NPC21174
Remote Similarity	0.6961	NPC271797
Remote Similarity	0.6949	NPC251391
Remote Similarity	0.6947	NPC133003
Remote Similarity	0.6935	NPC151635
Remote Similarity	0.6932	NPC313889
Remote Similarity	0.6927	NPC255909
Remote Similarity	0.6897	NPC467188
Remote Similarity	0.6895	NPC46895
Remote Similarity	0.6893	NPC217021
Remote Similarity	0.6893	NPC470679
Remote Similarity	0.6866	NPC88115
Remote Similarity	0.685	NPC106757
Remote Similarity	0.6839	NPC103119
Remote Similarity	0.6831	NPC115232
Remote Similarity	0.6828	NPC252572
Remote Similarity	0.6821	NPC58268
Remote Similarity	0.6821	NPC101130
Remote Similarity	0.6821	NPC114033
Remote Similarity	0.6821	NPC129412
Remote Similarity	0.6813	NPC242116
Remote Similarity	0.6813	NPC214106
Remote Similarity	0.6806	NPC477003
Remote Similarity	0.6802	NPC472116
Remote Similarity	0.6793	NPC114637
Remote Similarity	0.6789	NPC191415
Remote Similarity	0.678	NPC123906
Remote Similarity	0.6754	NPC159125
Remote Similarity	0.6742	NPC473878
Remote Similarity	0.6736	NPC135601
Remote Similarity	0.6736	NPC141612
Remote Similarity	0.6736	NPC17273
Remote Similarity	0.6723	NPC105811
Remote Similarity	0.6721	NPC194881
Remote Similarity	0.672	NPC234987
Remote Similarity	0.672	NPC284775
Remote Similarity	0.6717	NPC79356
Remote Similarity	0.6717	NPC102592
Remote Similarity	0.6701	NPC81802
Remote Similarity	0.6701	NPC472210
Remote Similarity	0.6701	NPC269886
Remote Similarity	0.6701	NPC247735
Remote Similarity	0.6701	NPC472295
Remote Similarity	0.6687	NPC476140
Remote Similarity	0.6684	NPC476460
Remote Similarity	0.6667	NPC161108
Remote Similarity	0.6667	NPC470680
Remote Similarity	0.6667	NPC100104
Remote Similarity	0.6648	NPC148592
Remote Similarity	0.6634	NPC98864
Remote Similarity	0.6633	NPC472293
Remote Similarity	0.6632	NPC258480
Remote Similarity	0.6632	NPC21429
Remote Similarity	0.6632	NPC285923
Remote Similarity	0.6631	NPC471943
Remote Similarity	0.6631	NPC91895
Remote Similarity	0.663	NPC209362
Remote Similarity	0.6629	NPC88121
Remote Similarity	0.6629	NPC478040
Remote Similarity	0.6618	NPC473239
Remote Similarity	0.6616	NPC304203
Remote Similarity	0.6615	NPC113626
Remote Similarity	0.6611	NPC472260
Remote Similarity	0.6609	NPC471574
Remote Similarity	0.6601	NPC143977
Remote Similarity	0.6591	NPC470822
Remote Similarity	0.659	NPC65408
Remote Similarity	0.6584	NPC121327
Remote Similarity	0.6569	NPC317701
Remote Similarity	0.6567	NPC248782
Remote Similarity	0.6566	NPC472292
Remote Similarity	0.6562	NPC164228
Remote Similarity	0.6562	NPC15840
Remote Similarity	0.6559	NPC42372
Remote Similarity	0.6548	NPC150863
Remote Similarity	0.6548	NPC268966
Remote Similarity	0.6545	NPC157583
Remote Similarity	0.6536	NPC100726
Remote Similarity	0.6535	NPC472297
Remote Similarity	0.6535	NPC472296
Remote Similarity	0.6533	NPC326422
Remote Similarity	0.6532	NPC200397
Remote Similarity	0.6532	NPC292434
Remote Similarity	0.6532	NPC14448
Remote Similarity	0.6532	NPC98156
Remote Similarity	0.6532	NPC138596
Remote Similarity	0.6532	NPC64661
Remote Similarity	0.6532	NPC167200
Remote Similarity	0.6532	NPC195704
Remote Similarity	0.6531	NPC23476
Remote Similarity	0.6531	NPC477415
Remote Similarity	0.6531	NPC474259
Remote Similarity	0.6527	NPC273714
Remote Similarity	0.6526	NPC293216
Remote Similarity	0.6522	NPC474492
Remote Similarity	0.6517	NPC272483
Remote Similarity	0.6513	NPC49051
Remote Similarity	0.6509	NPC471589
Remote Similarity	0.6497	NPC136002
Remote Similarity	0.6495	NPC470205
Remote Similarity	0.6495	NPC102755
Remote Similarity	0.6491	NPC130655
Remote Similarity	0.6488	NPC143325
Remote Similarity	0.6484	NPC200743
Remote Similarity	0.6484	NPC281094
Remote Similarity	0.6481	NPC476566
Remote Similarity	0.648	NPC66210
Remote Similarity	0.648	NPC469359
Remote Similarity	0.6477	NPC477042
Remote Similarity	0.6474	NPC161861
Remote Similarity	0.6471	NPC71132
Remote Similarity	0.6468	NPC128244
Remote Similarity	0.6467	NPC76982
Remote Similarity	0.6465	NPC472112
Remote Similarity	0.6458	NPC237188
Remote Similarity	0.6453	NPC81535
Remote Similarity	0.6453	NPC237414
Remote Similarity	0.6448	NPC229055
Remote Similarity	0.6436	NPC56233
Remote Similarity	0.6429	NPC476341
Remote Similarity	0.642	NPC104483
Remote Similarity	0.6418	NPC294693
Remote Similarity	0.6417	NPC478182
Remote Similarity	0.6414	NPC473666
Remote Similarity	0.6413	NPC74357
Remote Similarity	0.6412	NPC472245
Remote Similarity	0.6412	NPC314431
Remote Similarity	0.6412	NPC280807
Remote Similarity	0.641	NPC117027
Remote Similarity	0.6402	NPC470894
Remote Similarity	0.6402	NPC226143
Remote Similarity	0.64	NPC272458
Remote Similarity	0.6389	NPC478186
Remote Similarity	0.6384	NPC244087
Remote Similarity	0.6384	NPC74928
Remote Similarity	0.6384	NPC48171
Remote Similarity	0.6384	NPC12831
Remote Similarity	0.6384	NPC205604
Remote Similarity	0.6384	NPC59839
Remote Similarity	0.6384	NPC209281
Remote Similarity	0.6384	NPC169308
Remote Similarity	0.6384	NPC238499
Remote Similarity	0.6384	NPC97230
Remote Similarity	0.6384	NPC77582
Remote Similarity	0.6384	NPC286529
Remote Similarity	0.6384	NPC302717
Remote Similarity	0.6384	NPC3698
Remote Similarity	0.6384	NPC129753
Remote Similarity	0.6378	NPC213914
Remote Similarity	0.6373	NPC477004
Remote Similarity	0.6364	NPC238242
Remote Similarity	0.6364	NPC112373
Remote Similarity	0.6364	NPC161956
Remote Similarity	0.6364	NPC258531
Remote Similarity	0.6364	NPC472323
Remote Similarity	0.6359	NPC470677
Remote Similarity	0.6355	NPC167710
Remote Similarity	0.6345	NPC79062
Remote Similarity	0.6345	NPC472107
Remote Similarity	0.634	NPC248462
Remote Similarity	0.6339	NPC470823
Remote Similarity	0.6339	NPC216713
Remote Similarity	0.6337	NPC220151
Remote Similarity	0.6337	NPC19692
Remote Similarity	0.6335	NPC6982
Remote Similarity	0.6333	NPC470440
Remote Similarity	0.6333	NPC285731
Remote Similarity	0.6332	NPC63199
Remote Similarity	0.6332	NPC196251
Remote Similarity	0.6332	NPC102338
Remote Similarity	0.6332	NPC111602
Remote Similarity	0.6327	NPC143533
Remote Similarity	0.6324	NPC474916
Remote Similarity	0.6318	NPC216550
Remote Similarity	0.6318	NPC165538
Remote Similarity	0.6318	NPC472113
Remote Similarity	0.6316	NPC287895
Remote Similarity	0.6313	NPC320863
Remote Similarity	0.6313	NPC478077
Remote Similarity	0.6304	NPC200214
Remote Similarity	0.6303	NPC177684
Remote Similarity	0.6303	NPC291962
Remote Similarity	0.6302	NPC191310
Remote Similarity	0.6296	NPC233380
Remote Similarity	0.6294	NPC472119
Remote Similarity	0.6294	NPC151779
Remote Similarity	0.6292	NPC59084
Remote Similarity	0.6287	NPC267343
Remote Similarity	0.6287	NPC225622
Remote Similarity	0.6287	NPC221726

Drug Structure

NPD5755 OpenBabel08211708292D 28 29 0 0 0 0 0 0 0 0999 V2000 -1.7321 -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 4.3301 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5468 -1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 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 2.5981 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0468 -0.3364 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 1.7321 -0.0000 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 3.4641 -0.0000 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 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 8.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 0.4067 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 3 25 1 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 17 2 0 0 0 0 12 21 2 0 0 0 0 13 14 2 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 25 1 0 0 0 0 16 28 1 0 0 0 0 17 27 1 0 0 0 0 18 20 1 0 0 0 0 19 22 1 0 0 0 0 19 23 2 0 0 0 0 20 24 2 0 0 0 0 21 22 1 0 0 0 0 21 27 1 0 0 0 0 22 26 2 0 0 0 0 23 24 1 0 0 0 0 23 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC014320
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	195609
ChEBI
CAS Number

Drug Properties

Molecular Weight	418.21
ALogP	0.0033
MLogP	3.44
XLogP	6.6
HDA	3
HBD	0
Rotatable Bonds	17
TPSA	86.74
RO5 Violation	2