NPASS drugs

Drug Information

Drug ID:	NPD3657
Drug Name:	STX-140
Molecular Formula:	C19H28N2O7S2
Canonical SMILES:	COc1cc2c(cc1OS(=O)(=O)N)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2OS(=O)(=O)N)C
Standard InCHI:	InChI=1S/C19H28N2O7S2/c1-19-8-7-12-13(15(19)5-6-18(19)28-30(21,24)25)4-3-11-9-17(27-29(20,22)23)16(26-2)10-14(11)12/h9-10,12-13,15,18H,3-8H2,1-2H3,(H2,20,22,23)(H2,21,24,25)/t12-,13+,15-,18-,19-/m0/s1
Standard InCHIKey:	AQSNIXKAKUZPSI-SSTWWWIQSA-N
Max Developmental Stage:	Discovery
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3657

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	259
0.1-0.2	1386
0.2-0.3	2321
0.3-0.4	7001
0.4-0.5	6864
0.5-0.6	7495
0.6-0.7	4749
0.7-0.8	801
0.8-0.85	13
0.85-0.9	1
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
High Similarity	0.8731	NPC321502
Intermediate Similarity	0.8281	NPC33900
Intermediate Similarity	0.8209	NPC17348
Intermediate Similarity	0.8088	NPC177167
Intermediate Similarity	0.8074	NPC228771
Intermediate Similarity	0.8074	NPC29008
Intermediate Similarity	0.8074	NPC266705
Intermediate Similarity	0.8062	NPC47194
Intermediate Similarity	0.8047	NPC165106
Intermediate Similarity	0.8029	NPC277458
Intermediate Similarity	0.8029	NPC307050
Intermediate Similarity	0.8014	NPC252343
Intermediate Similarity	0.8	NPC9341
Intermediate Similarity	0.8	NPC81067
Intermediate Similarity	0.7985	NPC321402
Intermediate Similarity	0.7985	NPC30462
Intermediate Similarity	0.7943	NPC471942
Intermediate Similarity	0.7941	NPC9067
Intermediate Similarity	0.7923	NPC473264
Intermediate Similarity	0.7923	NPC475815
Intermediate Similarity	0.791	NPC172676
Intermediate Similarity	0.791	NPC312713
Intermediate Similarity	0.791	NPC216929
Intermediate Similarity	0.791	NPC126935
Intermediate Similarity	0.791	NPC57268
Intermediate Similarity	0.791	NPC65933
Intermediate Similarity	0.7899	NPC201069
Intermediate Similarity	0.7879	NPC474040
Intermediate Similarity	0.7872	NPC227719
Intermediate Similarity	0.7832	NPC68292
Intermediate Similarity	0.7826	NPC100129
Intermediate Similarity	0.7826	NPC471986
Intermediate Similarity	0.7801	NPC227002
Intermediate Similarity	0.777	NPC19862
Intermediate Similarity	0.777	NPC280717
Intermediate Similarity	0.777	NPC235195
Intermediate Similarity	0.777	NPC271607
Intermediate Similarity	0.7761	NPC344161
Intermediate Similarity	0.7744	NPC474214
Intermediate Similarity	0.7744	NPC164649
Intermediate Similarity	0.7744	NPC48342
Intermediate Similarity	0.7737	NPC18449
Intermediate Similarity	0.7737	NPC34902
Intermediate Similarity	0.7737	NPC121783
Intermediate Similarity	0.7727	NPC312105
Intermediate Similarity	0.7721	NPC152946
Intermediate Similarity	0.7698	NPC98745
Intermediate Similarity	0.7692	NPC311256
Intermediate Similarity	0.7687	NPC474320
Intermediate Similarity	0.7676	NPC161958
Intermediate Similarity	0.7676	NPC14224
Intermediate Similarity	0.7664	NPC317769
Intermediate Similarity	0.7664	NPC31344
Intermediate Similarity	0.7655	NPC196420
Intermediate Similarity	0.7647	NPC301641
Intermediate Similarity	0.7647	NPC142198
Intermediate Similarity	0.7647	NPC77569
Intermediate Similarity	0.7647	NPC80241
Intermediate Similarity	0.763	NPC227217
Intermediate Similarity	0.763	NPC56214
Intermediate Similarity	0.763	NPC95614
Intermediate Similarity	0.763	NPC117780
Intermediate Similarity	0.763	NPC242885
Intermediate Similarity	0.763	NPC232316
Intermediate Similarity	0.763	NPC165133
Intermediate Similarity	0.7626	NPC112571
Intermediate Similarity	0.7626	NPC9891
Intermediate Similarity	0.7626	NPC206882
Intermediate Similarity	0.7626	NPC88297
Intermediate Similarity	0.7626	NPC186845
Intermediate Similarity	0.7626	NPC285725
Intermediate Similarity	0.7626	NPC50683
Intermediate Similarity	0.7616	NPC96930
Intermediate Similarity	0.7616	NPC32017
Intermediate Similarity	0.7606	NPC149337
Intermediate Similarity	0.7606	NPC471983
Intermediate Similarity	0.7603	NPC76032
Intermediate Similarity	0.7603	NPC132723
Intermediate Similarity	0.7603	NPC178290
Intermediate Similarity	0.7591	NPC85488
Intermediate Similarity	0.7584	NPC473575
Intermediate Similarity	0.7574	NPC207613
Intermediate Similarity	0.7574	NPC328504
Intermediate Similarity	0.7571	NPC473092
Intermediate Similarity	0.7571	NPC473093
Intermediate Similarity	0.7571	NPC186889
Intermediate Similarity	0.7571	NPC8050
Intermediate Similarity	0.7566	NPC273358
Intermediate Similarity	0.7566	NPC298647
Intermediate Similarity	0.7566	NPC292206
Intermediate Similarity	0.7556	NPC310338
Intermediate Similarity	0.7556	NPC281298
Intermediate Similarity	0.7554	NPC148627
Intermediate Similarity	0.7554	NPC76119
Intermediate Similarity	0.7554	NPC4286
Intermediate Similarity	0.7552	NPC475856
Intermediate Similarity	0.7552	NPC228843
Intermediate Similarity	0.7552	NPC85595
Intermediate Similarity	0.7537	NPC25648
Intermediate Similarity	0.7536	NPC280704
Intermediate Similarity	0.7518	NPC129570
Intermediate Similarity	0.7518	NPC328682
Intermediate Similarity	0.7518	NPC281864
Intermediate Similarity	0.7518	NPC226862
Intermediate Similarity	0.7518	NPC165128
Intermediate Similarity	0.7518	NPC312675
Intermediate Similarity	0.7518	NPC82862
Intermediate Similarity	0.7518	NPC158471
Intermediate Similarity	0.7518	NPC262156
Intermediate Similarity	0.7518	NPC477886
Intermediate Similarity	0.7518	NPC11258
Intermediate Similarity	0.7518	NPC113865
Intermediate Similarity	0.7518	NPC57119
Intermediate Similarity	0.7518	NPC470212
Intermediate Similarity	0.7518	NPC222127
Intermediate Similarity	0.7518	NPC324571
Intermediate Similarity	0.7518	NPC21867
Intermediate Similarity	0.7518	NPC45774
Intermediate Similarity	0.7518	NPC473853
Intermediate Similarity	0.7518	NPC282703
Intermediate Similarity	0.7518	NPC160380
Intermediate Similarity	0.7518	NPC343720
Intermediate Similarity	0.7518	NPC184733
Intermediate Similarity	0.7518	NPC184651
Intermediate Similarity	0.7518	NPC38996
Intermediate Similarity	0.7518	NPC128208
Intermediate Similarity	0.7518	NPC54321
Intermediate Similarity	0.7518	NPC54872
Intermediate Similarity	0.7518	NPC470084
Intermediate Similarity	0.7517	NPC89504
Intermediate Similarity	0.7517	NPC95485
Intermediate Similarity	0.7517	NPC313081
Intermediate Similarity	0.7517	NPC88065
Intermediate Similarity	0.75	NPC29599
Intermediate Similarity	0.75	NPC170185
Intermediate Similarity	0.7483	NPC114171
Intermediate Similarity	0.7483	NPC184613
Intermediate Similarity	0.7483	NPC312341
Intermediate Similarity	0.7483	NPC141493
Intermediate Similarity	0.7483	NPC184928
Intermediate Similarity	0.7483	NPC6300
Intermediate Similarity	0.7483	NPC230124
Intermediate Similarity	0.7481	NPC470723
Intermediate Similarity	0.7481	NPC470626
Intermediate Similarity	0.748	NPC292792
Intermediate Similarity	0.7465	NPC475875
Intermediate Similarity	0.7448	NPC125649
Intermediate Similarity	0.7448	NPC209199
Intermediate Similarity	0.7447	NPC158737
Intermediate Similarity	0.7447	NPC118533
Intermediate Similarity	0.7447	NPC223807
Intermediate Similarity	0.7447	NPC165045
Intermediate Similarity	0.7447	NPC106511
Intermediate Similarity	0.7447	NPC471077
Intermediate Similarity	0.7445	NPC21216
Intermediate Similarity	0.7431	NPC230219
Intermediate Similarity	0.7431	NPC189482
Intermediate Similarity	0.7426	NPC311595
Intermediate Similarity	0.7426	NPC475961
Intermediate Similarity	0.7426	NPC24474
Intermediate Similarity	0.7426	NPC254625
Intermediate Similarity	0.7417	NPC307205
Intermediate Similarity	0.7413	NPC153739
Intermediate Similarity	0.7413	NPC242807
Intermediate Similarity	0.7413	NPC241522
Intermediate Similarity	0.7413	NPC470624
Intermediate Similarity	0.7413	NPC92164
Intermediate Similarity	0.7413	NPC42300
Intermediate Similarity	0.7413	NPC187998
Intermediate Similarity	0.7413	NPC237169
Intermediate Similarity	0.7413	NPC174495
Intermediate Similarity	0.7413	NPC233224
Intermediate Similarity	0.7413	NPC271208
Intermediate Similarity	0.7413	NPC196193
Intermediate Similarity	0.7413	NPC77040
Intermediate Similarity	0.7413	NPC64201
Intermediate Similarity	0.7413	NPC145305
Intermediate Similarity	0.7413	NPC257582
Intermediate Similarity	0.741	NPC249788
Intermediate Similarity	0.741	NPC470887
Intermediate Similarity	0.741	NPC471693
Intermediate Similarity	0.7407	NPC293619
Intermediate Similarity	0.7407	NPC164386
Intermediate Similarity	0.7405	NPC137685
Intermediate Similarity	0.7403	NPC470619
Intermediate Similarity	0.7403	NPC145527
Intermediate Similarity	0.7403	NPC208785
Intermediate Similarity	0.7403	NPC470618
Intermediate Similarity	0.7397	NPC294884
Intermediate Similarity	0.7397	NPC108198
Intermediate Similarity	0.7397	NPC200557
Intermediate Similarity	0.7397	NPC158142
Intermediate Similarity	0.7397	NPC69029
Intermediate Similarity	0.7397	NPC93783
Intermediate Similarity	0.7397	NPC10314
Intermediate Similarity	0.7397	NPC474139
Intermediate Similarity	0.7394	NPC207702
Intermediate Similarity	0.7394	NPC149008
Intermediate Similarity	0.7394	NPC283114
Intermediate Similarity	0.7383	NPC246474

Drug Structure

NPD3657 OpenBabel08211703112D 34 37 0 0 1 0 0 0 0 0999 V2000 1.9136 0.2309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3780 2.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8214 -1.5738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8626 -1.7773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9872 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3320 -1.6589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8550 0.6115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8962 0.4080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0829 -0.4386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7717 1.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1246 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5102 -0.1167 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2070 -1.0487 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4690 0.0869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2482 -1.2522 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7300 1.2216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3856 0.4931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6343 -0.7276 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5930 -0.5241 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5784 1.3254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9496 2.5598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7151 1.9311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9791 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0332 2.1532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3439 0.6966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9791 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6467 1.6282 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 9.7819 0.3671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3065 1.9807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8479 1.4687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8479 1.4687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 26 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 8 19 1 0 0 0 0 9 11 2 0 0 0 0 9 17 1 0 0 0 0 10 14 2 0 0 0 0 10 16 1 0 0 0 0 11 14 1 0 0 0 0 12 7 1 6 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 4 1 1 0 0 0 13 15 1 0 0 0 0 15 19 1 6 0 0 0 16 17 2 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 18 19 1 6 0 0 0 18 28 1 0 0 0 0 19 1 1 6 0 0 0 20 29 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 21 30 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 22 29 2 0 0 0 0 23 29 2 0 0 0 0 24 30 2 0 0 0 0 25 30 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB007872
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	460.13
ALogP	-1.4093
MLogP	2.34
XLogP	1.127
HDA	7
HBD	2
Rotatable Bonds	9
TPSA	164.77
RO5 Violation	0