NPASS drugs

Drug Information

Drug ID:	NPD6800
Drug Name:
Molecular Formula:	C27H30O6S2
Canonical SMILES:	Cc1ccc(cc1)CCSC(C(=O)O)Cc1ccc(cc1)CCOc1ccc(cc1)OS(=O)(=O)C
Standard InCHI:	InChI=1S/C27H30O6S2/c1-20-3-5-22(6-4-20)16-18-34-26(27(28)29)19-23-9-7-21(8-10-23)15-17-32-24-11-13-25(14-12-24)33-35(2,30)31/h3-14,26H,15-19H2,1-2H3,(H,28,29)
Standard InCHIKey:	CIHMPKKTGUOBBS-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6800

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	192
0.1-0.2	1089
0.2-0.3	2425
0.3-0.4	7209
0.4-0.5	6754
0.5-0.6	5228
0.6-0.7	7867
0.7-0.8	126
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	0.7895	NPC51345
Intermediate Similarity	0.7584	NPC265335
Intermediate Similarity	0.7536	NPC264976
Intermediate Similarity	0.7466	NPC258073
Intermediate Similarity	0.7465	NPC89630
Intermediate Similarity	0.7451	NPC474599
Intermediate Similarity	0.7448	NPC238309
Intermediate Similarity	0.7417	NPC79372
Intermediate Similarity	0.7397	NPC2989
Intermediate Similarity	0.7357	NPC474874
Intermediate Similarity	0.7338	NPC293424
Intermediate Similarity	0.7333	NPC472881
Intermediate Similarity	0.7329	NPC241354
Intermediate Similarity	0.7315	NPC27394
Intermediate Similarity	0.7313	NPC234639
Intermediate Similarity	0.731	NPC161322
Intermediate Similarity	0.7303	NPC476191
Intermediate Similarity	0.7297	NPC472882
Intermediate Similarity	0.7286	NPC234956
Intermediate Similarity	0.7286	NPC98748
Intermediate Similarity	0.7267	NPC475011
Intermediate Similarity	0.726	NPC176590
Intermediate Similarity	0.726	NPC2596
Intermediate Similarity	0.7241	NPC474476
Intermediate Similarity	0.7234	NPC31314
Intermediate Similarity	0.7234	NPC193193
Intermediate Similarity	0.7226	NPC109241
Intermediate Similarity	0.7222	NPC111088
Intermediate Similarity	0.7222	NPC474237
Intermediate Similarity	0.7211	NPC206028
Intermediate Similarity	0.7197	NPC211565
Intermediate Similarity	0.7197	NPC60389
Intermediate Similarity	0.7194	NPC19290
Intermediate Similarity	0.7192	NPC142087
Intermediate Similarity	0.7192	NPC95034
Intermediate Similarity	0.719	NPC76312
Intermediate Similarity	0.7185	NPC259554
Intermediate Similarity	0.7183	NPC322569
Intermediate Similarity	0.7181	NPC317601
Intermediate Similarity	0.7181	NPC329427
Intermediate Similarity	0.7162	NPC475102
Intermediate Similarity	0.7153	NPC472888
Intermediate Similarity	0.7153	NPC473942
Intermediate Similarity	0.7152	NPC476018
Intermediate Similarity	0.7152	NPC475029
Intermediate Similarity	0.7143	NPC310370
Intermediate Similarity	0.7143	NPC183642
Intermediate Similarity	0.7143	NPC29599
Intermediate Similarity	0.7143	NPC473855
Intermediate Similarity	0.7143	NPC226661
Intermediate Similarity	0.7143	NPC201419
Intermediate Similarity	0.7133	NPC470871
Intermediate Similarity	0.7125	NPC475890
Intermediate Similarity	0.7124	NPC475028
Intermediate Similarity	0.7124	NPC476025
Intermediate Similarity	0.7122	NPC296526
Intermediate Similarity	0.7114	NPC474246
Intermediate Similarity	0.7114	NPC474143
Intermediate Similarity	0.7105	NPC115861
Intermediate Similarity	0.7105	NPC194847
Intermediate Similarity	0.7105	NPC474610
Intermediate Similarity	0.7105	NPC21797
Intermediate Similarity	0.7103	NPC221798
Intermediate Similarity	0.7097	NPC65833
Intermediate Similarity	0.709	NPC1065
Intermediate Similarity	0.7086	NPC34456
Intermediate Similarity	0.7086	NPC265793
Intermediate Similarity	0.7086	NPC477210
Intermediate Similarity	0.7086	NPC300776
Intermediate Similarity	0.7086	NPC176814
Intermediate Similarity	0.7086	NPC4982
Intermediate Similarity	0.7086	NPC68779
Intermediate Similarity	0.7086	NPC5310
Intermediate Similarity	0.7083	NPC302211
Intermediate Similarity	0.7083	NPC188997
Intermediate Similarity	0.7083	NPC476332
Intermediate Similarity	0.7083	NPC473464
Intermediate Similarity	0.708	NPC233238
Intermediate Similarity	0.7078	NPC71903
Intermediate Similarity	0.7075	NPC223807
Intermediate Similarity	0.7071	NPC128249
Intermediate Similarity	0.7071	NPC33717
Intermediate Similarity	0.7067	NPC474340
Intermediate Similarity	0.7059	NPC474272
Intermediate Similarity	0.7059	NPC130976
Intermediate Similarity	0.7055	NPC4164
Intermediate Similarity	0.7055	NPC280767
Intermediate Similarity	0.7055	NPC3898
Intermediate Similarity	0.7055	NPC137416
Intermediate Similarity	0.7055	NPC320847
Intermediate Similarity	0.7055	NPC292385
Intermediate Similarity	0.7055	NPC170749
Intermediate Similarity	0.7055	NPC88403
Intermediate Similarity	0.7055	NPC125709
Intermediate Similarity	0.7047	NPC475880
Intermediate Similarity	0.7047	NPC249425
Intermediate Similarity	0.7042	NPC121866
Intermediate Similarity	0.7039	NPC113295
Intermediate Similarity	0.7037	NPC281272
Intermediate Similarity	0.7037	NPC476154
Intermediate Similarity	0.7034	NPC261992
Intermediate Similarity	0.7034	NPC320287
Intermediate Similarity	0.7032	NPC475063
Intermediate Similarity	0.7032	NPC170812
Intermediate Similarity	0.7032	NPC155552
Intermediate Similarity	0.7032	NPC475044
Intermediate Similarity	0.7021	NPC76308
Intermediate Similarity	0.7021	NPC325295
Intermediate Similarity	0.7021	NPC45104
Intermediate Similarity	0.702	NPC472591
Intermediate Similarity	0.7015	NPC470393
Intermediate Similarity	0.7013	NPC475005
Intermediate Similarity	0.7013	NPC474943
Intermediate Similarity	0.7013	NPC202260
Intermediate Similarity	0.7007	NPC128321
Intermediate Similarity	0.7007	NPC475236
Intermediate Similarity	0.7006	NPC55121
Intermediate Similarity	0.7006	NPC174311
Intermediate Similarity	0.7006	NPC160378
Intermediate Similarity	0.7006	NPC192258
Intermediate Similarity	0.7006	NPC476200
Intermediate Similarity	0.7	NPC113790
Intermediate Similarity	0.7	NPC322358
Intermediate Similarity	0.7	NPC470392
Intermediate Similarity	0.7	NPC472590
Intermediate Similarity	0.7	NPC141549
Remote Similarity	0.6994	NPC62903
Remote Similarity	0.6994	NPC7178
Remote Similarity	0.6994	NPC477691
Remote Similarity	0.6993	NPC168050
Remote Similarity	0.6993	NPC14177
Remote Similarity	0.6993	NPC90431
Remote Similarity	0.6993	NPC223616
Remote Similarity	0.6986	NPC229113
Remote Similarity	0.6986	NPC140521
Remote Similarity	0.6986	NPC61685
Remote Similarity	0.6985	NPC31274
Remote Similarity	0.6978	NPC190212
Remote Similarity	0.6974	NPC213122
Remote Similarity	0.6972	NPC205502
Remote Similarity	0.697	NPC67197
Remote Similarity	0.6968	NPC475045
Remote Similarity	0.6966	NPC291189
Remote Similarity	0.6966	NPC49441
Remote Similarity	0.6966	NPC69403
Remote Similarity	0.6963	NPC326801
Remote Similarity	0.6963	NPC113457
Remote Similarity	0.6962	NPC71739
Remote Similarity	0.6962	NPC169942
Remote Similarity	0.6962	NPC295696
Remote Similarity	0.6962	NPC125617
Remote Similarity	0.6959	NPC298884
Remote Similarity	0.6957	NPC266932
Remote Similarity	0.6957	NPC261322
Remote Similarity	0.6954	NPC269421
Remote Similarity	0.6954	NPC307289
Remote Similarity	0.6951	NPC142479
Remote Similarity	0.6951	NPC155015
Remote Similarity	0.6948	NPC471069
Remote Similarity	0.6948	NPC471068
Remote Similarity	0.6948	NPC471542
Remote Similarity	0.6944	NPC212559
Remote Similarity	0.6943	NPC329493
Remote Similarity	0.694	NPC108875
Remote Similarity	0.694	NPC283546
Remote Similarity	0.694	NPC38079
Remote Similarity	0.6939	NPC3221
Remote Similarity	0.6939	NPC133407
Remote Similarity	0.6939	NPC53305
Remote Similarity	0.6939	NPC28476
Remote Similarity	0.6939	NPC257589
Remote Similarity	0.6939	NPC477213
Remote Similarity	0.6939	NPC249836
Remote Similarity	0.6933	NPC477690
Remote Similarity	0.6933	NPC7569
Remote Similarity	0.6933	NPC278787
Remote Similarity	0.6933	NPC44606
Remote Similarity	0.6929	NPC235250
Remote Similarity	0.6928	NPC291119
Remote Similarity	0.6928	NPC281169
Remote Similarity	0.6923	NPC471449
Remote Similarity	0.6923	NPC100675
Remote Similarity	0.6923	NPC51341
Remote Similarity	0.6918	NPC14141
Remote Similarity	0.6918	NPC279379
Remote Similarity	0.6918	NPC93730
Remote Similarity	0.6914	NPC93619
Remote Similarity	0.6914	NPC300329
Remote Similarity	0.6913	NPC219923
Remote Similarity	0.6913	NPC81261
Remote Similarity	0.6912	NPC157473
Remote Similarity	0.6912	NPC151530
Remote Similarity	0.6908	NPC287533
Remote Similarity	0.6906	NPC26615
Remote Similarity	0.6906	NPC280760
Remote Similarity	0.6903	NPC471071
Remote Similarity	0.6903	NPC471072
Remote Similarity	0.6903	NPC475104
Remote Similarity	0.6903	NPC471070
Remote Similarity	0.6901	NPC469954

Drug Structure

NPD6800 OpenBabel08211710072D 36 38 0 0 1 0 0 0 0 0999 V2000 13.5000 0.8660 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 12.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 5.1962 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 3.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.5981 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 1.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5000 4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0000 3.4641 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 2.5000 2.5981 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 9.0000 3.4641 0.0000 C 0 0 3 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 7.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 1.7321 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 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.4641 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 10.0000 3.4641 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 8.5000 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 35 1 0 0 0 0 3 5 1 0 0 0 0 3 20 2 0 0 0 0 4 6 2 0 0 0 0 4 20 1 0 0 0 0 5 22 2 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 7 21 2 0 0 0 0 8 10 2 0 0 0 0 8 21 1 0 0 0 0 9 23 2 0 0 0 0 10 23 1 0 0 0 0 11 13 1 0 0 0 0 11 24 2 0 0 0 0 12 14 2 0 0 0 0 12 24 1 0 0 0 0 13 25 2 0 0 0 0 14 25 1 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 16 18 1 0 0 0 0 16 22 1 0 0 0 0 17 32 1 0 0 0 0 18 34 1 0 0 0 0 19 23 1 0 0 0 0 19 26 1 0 0 0 0 24 32 1 0 0 0 0 25 33 1 0 0 0 0 26 27 1 0 0 0 0 26 34 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 36 1 0 0 0 0 30 35 2 0 0 0 0 31 35 2 0 0 0 0 33 35 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB009503
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	58679582
ChEBI
CAS Number

Drug Properties

Molecular Weight	514.15
ALogP	0.9879
MLogP	3.55
XLogP	8.577
HDA	4
HBD	1
Rotatable Bonds	16
TPSA	123.58
RO5 Violation	2