NPASS drugs

Drug Information

Drug ID:	NPD3843
Drug Name:
Molecular Formula:	C20H19N5O3S2
Canonical SMILES:	OC(=Nc1cccc(c1)S(=O)(=O)NCCc1c[nH]c2c1cccc2)Nc1nccs1
Standard InCHI:	InChI=1S/C20H19N5O3S2/c26-19(25-20-21-10-11-29-20)24-15-4-3-5-16(12-15)30(27,28)23-9-8-14-13-22-18-7-2-1-6-17(14)18/h1-7,10-13,22-23H,8-9H2,(H2,21,24,25,26)
Standard InCHIKey:	NYYVMDXWTXBRNW-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3843

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	786
0.1-0.2	11213
0.2-0.3	13453
0.3-0.4	2538
0.4-0.5	1402
0.5-0.6	1062
0.6-0.7	409
0.7-0.8	26
0.8-0.85	1
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	0.8021	NPC164228
Intermediate Similarity	0.7487	NPC216713
Intermediate Similarity	0.7474	NPC135141
Intermediate Similarity	0.7474	NPC92796
Intermediate Similarity	0.7366	NPC288838
Intermediate Similarity	0.734	NPC53947
Intermediate Similarity	0.7333	NPC469308
Intermediate Similarity	0.7326	NPC471957
Intermediate Similarity	0.7211	NPC470823
Intermediate Similarity	0.72	NPC59269
Intermediate Similarity	0.72	NPC248454
Intermediate Similarity	0.715	NPC216643
Intermediate Similarity	0.7128	NPC470203
Intermediate Similarity	0.7113	NPC474791
Intermediate Similarity	0.7107	NPC49217
Intermediate Similarity	0.709	NPC143872
Intermediate Similarity	0.7083	NPC200214
Intermediate Similarity	0.7077	NPC470204
Intermediate Similarity	0.7059	NPC163055
Intermediate Similarity	0.7051	NPC39092
Intermediate Similarity	0.7044	NPC16659
Intermediate Similarity	0.7037	NPC314372
Intermediate Similarity	0.7027	NPC173344
Intermediate Similarity	0.7021	NPC190296
Intermediate Similarity	0.7	NPC75726
Intermediate Similarity	0.7	NPC31385
Intermediate Similarity	0.7	NPC110602
Remote Similarity	0.6996	NPC149014
Remote Similarity	0.6995	NPC265710
Remote Similarity	0.6979	NPC105818
Remote Similarity	0.6979	NPC24678
Remote Similarity	0.6947	NPC159856
Remote Similarity	0.6933	NPC77022
Remote Similarity	0.6919	NPC317105
Remote Similarity	0.6915	NPC469783
Remote Similarity	0.6915	NPC469761
Remote Similarity	0.6915	NPC469768
Remote Similarity	0.6915	NPC469779
Remote Similarity	0.6915	NPC469780
Remote Similarity	0.6915	NPC469784
Remote Similarity	0.6915	NPC469767
Remote Similarity	0.6909	NPC147810
Remote Similarity	0.6908	NPC15102
Remote Similarity	0.6907	NPC469765
Remote Similarity	0.6907	NPC25008
Remote Similarity	0.6907	NPC325903
Remote Similarity	0.6907	NPC469786
Remote Similarity	0.6907	NPC73952
Remote Similarity	0.6907	NPC259644
Remote Similarity	0.6907	NPC469763
Remote Similarity	0.6907	NPC469760
Remote Similarity	0.6904	NPC122141
Remote Similarity	0.6903	NPC216221
Remote Similarity	0.6901	NPC272483
Remote Similarity	0.69	NPC63751
Remote Similarity	0.6891	NPC148592
Remote Similarity	0.689	NPC321708
Remote Similarity	0.6888	NPC469762
Remote Similarity	0.6882	NPC96102
Remote Similarity	0.6881	NPC477611
Remote Similarity	0.6878	NPC469766
Remote Similarity	0.6872	NPC212376
Remote Similarity	0.6872	NPC75540
Remote Similarity	0.6872	NPC70922
Remote Similarity	0.6872	NPC211572
Remote Similarity	0.6872	NPC80597
Remote Similarity	0.6863	NPC240088
Remote Similarity	0.6863	NPC473380
Remote Similarity	0.6862	NPC73767
Remote Similarity	0.6845	NPC105127
Remote Similarity	0.6845	NPC84911
Remote Similarity	0.6837	NPC469785
Remote Similarity	0.6791	NPC29886
Remote Similarity	0.6791	NPC261195
Remote Similarity	0.6788	NPC469811
Remote Similarity	0.6783	NPC153467
Remote Similarity	0.6772	NPC110126
Remote Similarity	0.6766	NPC49954
Remote Similarity	0.6766	NPC160105
Remote Similarity	0.6766	NPC474561
Remote Similarity	0.6753	NPC321911
Remote Similarity	0.675	NPC311276
Remote Similarity	0.6746	NPC308931
Remote Similarity	0.6746	NPC99939
Remote Similarity	0.6737	NPC279081
Remote Similarity	0.6736	NPC63545
Remote Similarity	0.6735	NPC161108
Remote Similarity	0.6734	NPC279918
Remote Similarity	0.6732	NPC280852
Remote Similarity	0.6729	NPC294693
Remote Similarity	0.6701	NPC201380
Remote Similarity	0.6701	NPC179787
Remote Similarity	0.67	NPC225018
Remote Similarity	0.67	NPC194411
Remote Similarity	0.67	NPC282231
Remote Similarity	0.6684	NPC204141
Remote Similarity	0.6683	NPC307191
Remote Similarity	0.6681	NPC470731
Remote Similarity	0.6681	NPC470732
Remote Similarity	0.6667	NPC82295
Remote Similarity	0.6667	NPC40779
Remote Similarity	0.6667	NPC116555
Remote Similarity	0.6667	NPC125746
Remote Similarity	0.665	NPC201700
Remote Similarity	0.665	NPC215584
Remote Similarity	0.665	NPC44773
Remote Similarity	0.6649	NPC230002
Remote Similarity	0.6636	NPC477166
Remote Similarity	0.6636	NPC473342
Remote Similarity	0.6636	NPC304187
Remote Similarity	0.6636	NPC477167
Remote Similarity	0.6635	NPC314919
Remote Similarity	0.6634	NPC17751
Remote Similarity	0.6634	NPC314603
Remote Similarity	0.6634	NPC280864
Remote Similarity	0.6633	NPC286427
Remote Similarity	0.6623	NPC130570
Remote Similarity	0.6618	NPC68354
Remote Similarity	0.6618	NPC284775
Remote Similarity	0.6602	NPC317054
Remote Similarity	0.6602	NPC37423
Remote Similarity	0.6602	NPC275305
Remote Similarity	0.6601	NPC54988
Remote Similarity	0.66	NPC318065
Remote Similarity	0.66	NPC41257
Remote Similarity	0.66	NPC56765
Remote Similarity	0.66	NPC206819
Remote Similarity	0.6599	NPC470233
Remote Similarity	0.6598	NPC285731
Remote Similarity	0.6593	NPC282247
Remote Similarity	0.659	NPC227582
Remote Similarity	0.6589	NPC476460
Remote Similarity	0.6584	NPC194640
Remote Similarity	0.6579	NPC267811
Remote Similarity	0.6567	NPC131718
Remote Similarity	0.6557	NPC94752
Remote Similarity	0.655	NPC236711
Remote Similarity	0.6547	NPC175916
Remote Similarity	0.6547	NPC323927
Remote Similarity	0.654	NPC63279
Remote Similarity	0.654	NPC108011
Remote Similarity	0.6526	NPC17059
Remote Similarity	0.6524	NPC19170
Remote Similarity	0.6518	NPC66699
Remote Similarity	0.6517	NPC230869
Remote Similarity	0.6516	NPC193761
Remote Similarity	0.6513	NPC297642
Remote Similarity	0.6509	NPC49051
Remote Similarity	0.6507	NPC213468
Remote Similarity	0.6507	NPC215795
Remote Similarity	0.6507	NPC477114
Remote Similarity	0.6507	NPC176199
Remote Similarity	0.6505	NPC470498
Remote Similarity	0.65	NPC303820
Remote Similarity	0.65	NPC252338
Remote Similarity	0.65	NPC205254
Remote Similarity	0.65	NPC106771
Remote Similarity	0.65	NPC23420
Remote Similarity	0.6495	NPC213629
Remote Similarity	0.649	NPC315715
Remote Similarity	0.6485	NPC229173
Remote Similarity	0.6484	NPC131887
Remote Similarity	0.6473	NPC314557
Remote Similarity	0.6471	NPC94211
Remote Similarity	0.6471	NPC52909
Remote Similarity	0.6471	NPC475935
Remote Similarity	0.6468	NPC469897
Remote Similarity	0.6459	NPC151939
Remote Similarity	0.6457	NPC473376
Remote Similarity	0.6452	NPC474180
Remote Similarity	0.6452	NPC304203
Remote Similarity	0.6452	NPC188821
Remote Similarity	0.645	NPC476297
Remote Similarity	0.645	NPC476219
Remote Similarity	0.6441	NPC297862
Remote Similarity	0.6436	NPC221786
Remote Similarity	0.6436	NPC475990
Remote Similarity	0.6436	NPC474880
Remote Similarity	0.6432	NPC124636
Remote Similarity	0.6432	NPC188387
Remote Similarity	0.6432	NPC163421
Remote Similarity	0.6432	NPC280290
Remote Similarity	0.6429	NPC11126
Remote Similarity	0.6429	NPC165743
Remote Similarity	0.6422	NPC90723
Remote Similarity	0.6422	NPC102423
Remote Similarity	0.6414	NPC37548
Remote Similarity	0.6408	NPC78020
Remote Similarity	0.6404	NPC193370
Remote Similarity	0.6402	NPC475450
Remote Similarity	0.64	NPC141926
Remote Similarity	0.6398	NPC300688
Remote Similarity	0.6398	NPC250361
Remote Similarity	0.6389	NPC231536
Remote Similarity	0.6385	NPC228835
Remote Similarity	0.638	NPC74413
Remote Similarity	0.6378	NPC242556
Remote Similarity	0.6376	NPC326422
Remote Similarity	0.6372	NPC314957
Remote Similarity	0.6368	NPC473930

Drug Structure

NPD3843 OpenBabel08211704332D 34 37 0 0 0 0 0 0 0 0999 V2000 -5.6887 1.4765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8966 2.4546 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 -0.0000 3.0000 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 -4.7377 1.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1535 3.1237 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 -1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9641 5.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 5.5388 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 -2.5933 2.6456 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 0.8660 2.5000 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 -3.9945 1.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2024 2.8147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6551 4.5878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3364 3.3147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 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 0.0000 -1.0000 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 4.2731 4.5878 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 -3.2319 4.3092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 15 1 0 0 0 0 5 16 2 0 0 0 0 6 17 2 0 0 0 0 7 18 2 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 9 23 1 0 0 0 0 10 11 2 0 0 0 0 10 21 1 0 0 0 0 11 29 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 14 2 0 0 0 0 13 22 1 0 0 0 0 14 17 1 0 0 0 0 15 24 1 0 0 0 0 16 30 1 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 19 24 2 3 0 0 0 19 25 1 0 0 0 0 19 26 1 0 0 0 0 20 21 2 0 0 0 0 20 25 1 0 0 0 0 20 29 1 0 0 0 0 22 31 1 0 0 0 0 23 30 1 0 0 0 0 23 32 1 0 0 0 0 25 33 1 0 0 0 0 26 34 1 0 0 0 0 27 30 2 0 0 0 0 28 30 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL001062
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	10455977
ChEBI
CAS Number

Drug Properties

Molecular Weight	441.09
ALogP	-0.5736
MLogP	2.56
XLogP	4.051
HDA	8
HBD	4
Rotatable Bonds	9
TPSA	156.09
RO5 Violation	0