NPASS drugs

Drug Information

Drug ID:	NPD2021
Drug Name:	E-3040
Molecular Formula:	C16H17N3OS
Canonical SMILES:	CN=c1sc2c([nH]1)c(Cc1cccnc1)c(c(c2C)O)C
Standard InCHI:	InChI=1S/C16H17N3OS/c1-9-12(7-11-5-4-6-18-8-11)13-15(10(2)14(9)20)21-16(17-3)19-13/h4-6,8,20H,7H2,1-3H3,(H,17,19)
Standard InCHIKey:	IONAQTGMWFXHIX-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2021

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	511
0.1-0.2	3803
0.2-0.3	9120
0.3-0.4	11168
0.4-0.5	3882
0.5-0.6	1860
0.6-0.7	530
0.7-0.8	16
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	0.7425	NPC39092
Intermediate Similarity	0.7391	NPC128751
Intermediate Similarity	0.7379	NPC171171
Intermediate Similarity	0.7366	NPC204717
Intermediate Similarity	0.7356	NPC106833
Intermediate Similarity	0.7356	NPC469497
Intermediate Similarity	0.733	NPC314002
Intermediate Similarity	0.7317	NPC220765
Intermediate Similarity	0.7286	NPC99666
Intermediate Similarity	0.7225	NPC246700
Intermediate Similarity	0.7195	NPC208284
Intermediate Similarity	0.7156	NPC475070
Intermediate Similarity	0.7122	NPC184964
Intermediate Similarity	0.707	NPC77555
Intermediate Similarity	0.7023	NPC242209
Intermediate Similarity	0.7004	NPC477609
Remote Similarity	0.6991	NPC153042
Remote Similarity	0.6991	NPC156704
Remote Similarity	0.6982	NPC477111
Remote Similarity	0.6965	NPC124542
Remote Similarity	0.6965	NPC59779
Remote Similarity	0.6965	NPC471177
Remote Similarity	0.694	NPC60006
Remote Similarity	0.693	NPC307963
Remote Similarity	0.6927	NPC476167
Remote Similarity	0.692	NPC5145
Remote Similarity	0.6897	NPC245348
Remote Similarity	0.6897	NPC471178
Remote Similarity	0.6893	NPC313791
Remote Similarity	0.6892	NPC477113
Remote Similarity	0.6884	NPC324149
Remote Similarity	0.6881	NPC192315
Remote Similarity	0.6878	NPC24802
Remote Similarity	0.6869	NPC76748
Remote Similarity	0.6854	NPC46580
Remote Similarity	0.6853	NPC130570
Remote Similarity	0.6847	NPC473057
Remote Similarity	0.6842	NPC88363
Remote Similarity	0.6837	NPC92111
Remote Similarity	0.6822	NPC32771
Remote Similarity	0.6822	NPC296527
Remote Similarity	0.6818	NPC315491
Remote Similarity	0.6818	NPC45459
Remote Similarity	0.6812	NPC476041
Remote Similarity	0.6812	NPC304926
Remote Similarity	0.6796	NPC314940
Remote Similarity	0.6796	NPC473764
Remote Similarity	0.6795	NPC214980
Remote Similarity	0.6789	NPC251090
Remote Similarity	0.6765	NPC470889
Remote Similarity	0.6757	NPC211813
Remote Similarity	0.6756	NPC476465
Remote Similarity	0.6754	NPC266931
Remote Similarity	0.6749	NPC131718
Remote Similarity	0.6742	NPC213308
Remote Similarity	0.6742	NPC249040
Remote Similarity	0.6742	NPC176538
Remote Similarity	0.6737	NPC477608
Remote Similarity	0.6737	NPC477607
Remote Similarity	0.6731	NPC471294
Remote Similarity	0.6723	NPC103687
Remote Similarity	0.6723	NPC132631
Remote Similarity	0.6714	NPC248454
Remote Similarity	0.6713	NPC95783
Remote Similarity	0.6711	NPC193777
Remote Similarity	0.6698	NPC254762
Remote Similarity	0.6697	NPC329541
Remote Similarity	0.6695	NPC216221
Remote Similarity	0.6681	NPC477610
Remote Similarity	0.6681	NPC478074
Remote Similarity	0.6681	NPC18348
Remote Similarity	0.6667	NPC476124
Remote Similarity	0.6667	NPC326634
Remote Similarity	0.6667	NPC476121
Remote Similarity	0.6652	NPC77022
Remote Similarity	0.6651	NPC259545
Remote Similarity	0.6651	NPC249662
Remote Similarity	0.6636	NPC222018
Remote Similarity	0.6636	NPC190007
Remote Similarity	0.6624	NPC6215
Remote Similarity	0.6623	NPC477110
Remote Similarity	0.6623	NPC11464
Remote Similarity	0.6622	NPC274291
Remote Similarity	0.6622	NPC165349
Remote Similarity	0.6622	NPC264166
Remote Similarity	0.6622	NPC329708
Remote Similarity	0.6622	NPC47059
Remote Similarity	0.6622	NPC118832
Remote Similarity	0.6622	NPC470500
Remote Similarity	0.6621	NPC106937
Remote Similarity	0.6606	NPC474188
Remote Similarity	0.6606	NPC90229
Remote Similarity	0.6605	NPC94943
Remote Similarity	0.6604	NPC232340
Remote Similarity	0.6603	NPC252590
Remote Similarity	0.6602	NPC102423
Remote Similarity	0.6596	NPC118121
Remote Similarity	0.6595	NPC469727
Remote Similarity	0.6594	NPC9894
Remote Similarity	0.6592	NPC315957
Remote Similarity	0.6589	NPC163055
Remote Similarity	0.6584	NPC11408
Remote Similarity	0.6579	NPC476116
Remote Similarity	0.6567	NPC204446
Remote Similarity	0.6567	NPC149014
Remote Similarity	0.6565	NPC128084
Remote Similarity	0.6565	NPC316981
Remote Similarity	0.6565	NPC48353
Remote Similarity	0.6565	NPC193370
Remote Similarity	0.6564	NPC88008
Remote Similarity	0.6557	NPC96890
Remote Similarity	0.6553	NPC315214
Remote Similarity	0.6553	NPC47298
Remote Similarity	0.655	NPC309845
Remote Similarity	0.6533	NPC470678
Remote Similarity	0.6532	NPC224928
Remote Similarity	0.6531	NPC217554
Remote Similarity	0.6528	NPC476319
Remote Similarity	0.6527	NPC253580
Remote Similarity	0.6526	NPC72980
Remote Similarity	0.6524	NPC173344
Remote Similarity	0.6522	NPC32028
Remote Similarity	0.6522	NPC159319
Remote Similarity	0.6522	NPC97367
Remote Similarity	0.6522	NPC124636
Remote Similarity	0.6512	NPC212535
Remote Similarity	0.6512	NPC48938
Remote Similarity	0.6509	NPC150048
Remote Similarity	0.6509	NPC203754
Remote Similarity	0.6507	NPC80596
Remote Similarity	0.6504	NPC476098
Remote Similarity	0.6504	NPC171393
Remote Similarity	0.6504	NPC295452
Remote Similarity	0.6504	NPC200836
Remote Similarity	0.6502	NPC469765
Remote Similarity	0.6502	NPC295228
Remote Similarity	0.6502	NPC73952
Remote Similarity	0.6502	NPC469760
Remote Similarity	0.6502	NPC259644
Remote Similarity	0.6502	NPC25008
Remote Similarity	0.6502	NPC469763
Remote Similarity	0.6502	NPC469786
Remote Similarity	0.6495	NPC222592
Remote Similarity	0.6495	NPC168486
Remote Similarity	0.6495	NPC300688
Remote Similarity	0.6494	NPC251160
Remote Similarity	0.6493	NPC474409
Remote Similarity	0.6486	NPC472193
Remote Similarity	0.6485	NPC470126
Remote Similarity	0.6484	NPC3715
Remote Similarity	0.6483	NPC473317
Remote Similarity	0.6479	NPC151939
Remote Similarity	0.6471	NPC212376
Remote Similarity	0.6471	NPC75540
Remote Similarity	0.6471	NPC80597
Remote Similarity	0.6471	NPC70922
Remote Similarity	0.6471	NPC211572
Remote Similarity	0.6468	NPC255110
Remote Similarity	0.6463	NPC171787
Remote Similarity	0.6459	NPC108469
Remote Similarity	0.6456	NPC122463
Remote Similarity	0.6452	NPC284141
Remote Similarity	0.645	NPC478012
Remote Similarity	0.6449	NPC176199
Remote Similarity	0.6449	NPC215795
Remote Similarity	0.6447	NPC475841
Remote Similarity	0.6447	NPC474145
Remote Similarity	0.6444	NPC329793
Remote Similarity	0.6442	NPC194640
Remote Similarity	0.6442	NPC311276
Remote Similarity	0.6441	NPC276657
Remote Similarity	0.6441	NPC276517
Remote Similarity	0.6438	NPC472289
Remote Similarity	0.6438	NPC235076
Remote Similarity	0.6435	NPC176127
Remote Similarity	0.6432	NPC245816
Remote Similarity	0.6432	NPC475774
Remote Similarity	0.6432	NPC223427
Remote Similarity	0.6432	NPC476138
Remote Similarity	0.6429	NPC201700
Remote Similarity	0.6426	NPC23614
Remote Similarity	0.6426	NPC100079
Remote Similarity	0.6422	NPC202605
Remote Similarity	0.6422	NPC219087
Remote Similarity	0.6422	NPC112206
Remote Similarity	0.6422	NPC471603
Remote Similarity	0.6419	NPC53344
Remote Similarity	0.6414	NPC310118
Remote Similarity	0.6413	NPC13880
Remote Similarity	0.641	NPC470799
Remote Similarity	0.641	NPC469928
Remote Similarity	0.641	NPC8022
Remote Similarity	0.6408	NPC129721
Remote Similarity	0.6407	NPC188420
Remote Similarity	0.6405	NPC476451
Remote Similarity	0.6404	NPC105818
Remote Similarity	0.6404	NPC24678
Remote Similarity	0.6404	NPC285558
Remote Similarity	0.6402	NPC125597
Remote Similarity	0.64	NPC32200

Drug Structure

NPD2021 OpenBabel08211701392D 23 25 0 0 0 0 0 0 0 0999 V2000 3.3412 2.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1229 2.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 -2.6456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9393 0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0733 0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9393 1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3412 0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2072 1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2072 0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 2.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 -0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0933 -1.7796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0733 2.1691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 -0.8090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 3.1691 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 2.0704 -1.5522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 3.6691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 3 17 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 11 1 0 0 0 0 6 18 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 11 2 0 0 0 0 8 18 1 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 12 13 1 0 0 0 0 13 15 2 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 17 2 3 0 0 0 16 19 1 0 0 0 0 16 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB006293
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	299.11
ALogP	1.6783
MLogP	2.67
XLogP	2.437
HDA	3
HBD	2
Rotatable Bonds	6
TPSA	82.81
RO5 Violation	0