NPASS drugs

Drug Information

Drug ID:	NPD5842
Drug Name:
Molecular Formula:	C24H22N4O5S
Canonical SMILES:	OC(=O)COc1cccc(c1)CN(S(=O)(=O)c1cccnc1)Cc1ccc(cc1)n1cccn1
Standard InCHI:	InChI=1S/C24H22N4O5S/c29-24(30)18-33-22-5-1-4-20(14-22)17-27(34(31,32)23-6-2-11-25-15-23)16-19-7-9-21(10-8-19)28-13-3-12-26-28/h1-15H,16-18H2,(H,29,30)
Standard InCHIKey:	MFFBXYNKZHTCEY-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5842

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	337
0.1-0.2	3082
0.2-0.3	9861
0.3-0.4	5552
0.4-0.5	9486
0.5-0.6	2056
0.6-0.7	514
0.7-0.8	2
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	0.7257	NPC180504
Intermediate Similarity	0.7014	NPC194967
Remote Similarity	0.6955	NPC133140
Remote Similarity	0.6955	NPC195268
Remote Similarity	0.692	NPC287437
Remote Similarity	0.6913	NPC290689
Remote Similarity	0.6889	NPC234197
Remote Similarity	0.6883	NPC208284
Remote Similarity	0.6872	NPC475774
Remote Similarity	0.6856	NPC313189
Remote Similarity	0.6844	NPC4071
Remote Similarity	0.6844	NPC476582
Remote Similarity	0.6844	NPC476578
Remote Similarity	0.6824	NPC476287
Remote Similarity	0.6824	NPC266931
Remote Similarity	0.6814	NPC477019
Remote Similarity	0.6812	NPC470164
Remote Similarity	0.6812	NPC323345
Remote Similarity	0.68	NPC161801
Remote Similarity	0.6787	NPC134079
Remote Similarity	0.6783	NPC135549
Remote Similarity	0.6781	NPC53069
Remote Similarity	0.6781	NPC202768
Remote Similarity	0.6781	NPC202605
Remote Similarity	0.6781	NPC296482
Remote Similarity	0.6781	NPC112206
Remote Similarity	0.6771	NPC307963
Remote Similarity	0.6769	NPC16452
Remote Similarity	0.6769	NPC476581
Remote Similarity	0.6769	NPC36229
Remote Similarity	0.6753	NPC82548
Remote Similarity	0.6752	NPC316181
Remote Similarity	0.6752	NPC74562
Remote Similarity	0.6752	NPC151781
Remote Similarity	0.6709	NPC171409
Remote Similarity	0.6709	NPC96405
Remote Similarity	0.6709	NPC197141
Remote Similarity	0.6696	NPC285558
Remote Similarity	0.6696	NPC165349
Remote Similarity	0.6696	NPC118832
Remote Similarity	0.6696	NPC264166
Remote Similarity	0.6696	NPC274291
Remote Similarity	0.6696	NPC47059
Remote Similarity	0.6696	NPC329708
Remote Similarity	0.6667	NPC176538
Remote Similarity	0.6667	NPC99891
Remote Similarity	0.6653	NPC128115
Remote Similarity	0.6651	NPC222592
Remote Similarity	0.6651	NPC168486
Remote Similarity	0.6639	NPC204446
Remote Similarity	0.6639	NPC473822
Remote Similarity	0.6638	NPC31930
Remote Similarity	0.6638	NPC193238
Remote Similarity	0.6638	NPC251160
Remote Similarity	0.6637	NPC76748
Remote Similarity	0.6637	NPC471593
Remote Similarity	0.6637	NPC251090
Remote Similarity	0.6624	NPC188420
Remote Similarity	0.6624	NPC288349
Remote Similarity	0.6621	NPC206201
Remote Similarity	0.662	NPC312872
Remote Similarity	0.661	NPC149471
Remote Similarity	0.661	NPC271215
Remote Similarity	0.6608	NPC267928
Remote Similarity	0.6607	NPC92111
Remote Similarity	0.6592	NPC296527
Remote Similarity	0.6587	NPC472434
Remote Similarity	0.6583	NPC174049
Remote Similarity	0.6577	NPC204385
Remote Similarity	0.6569	NPC314270
Remote Similarity	0.6568	NPC472098
Remote Similarity	0.6559	NPC255800
Remote Similarity	0.6559	NPC96584
Remote Similarity	0.6557	NPC177404
Remote Similarity	0.6556	NPC60621
Remote Similarity	0.6549	NPC329541
Remote Similarity	0.6547	NPC206251
Remote Similarity	0.6547	NPC74382
Remote Similarity	0.6545	NPC201508
Remote Similarity	0.6542	NPC193267
Remote Similarity	0.6542	NPC213530
Remote Similarity	0.654	NPC236668
Remote Similarity	0.6538	NPC287208
Remote Similarity	0.6538	NPC476465
Remote Similarity	0.6532	NPC24802
Remote Similarity	0.6529	NPC118121
Remote Similarity	0.6524	NPC472111
Remote Similarity	0.6513	NPC235076
Remote Similarity	0.6513	NPC146976
Remote Similarity	0.6512	NPC472435
Remote Similarity	0.6512	NPC326930
Remote Similarity	0.6512	NPC475301
Remote Similarity	0.6511	NPC174672
Remote Similarity	0.6511	NPC174758
Remote Similarity	0.6509	NPC476138
Remote Similarity	0.6509	NPC245816
Remote Similarity	0.6506	NPC295228
Remote Similarity	0.6502	NPC322482
Remote Similarity	0.65	NPC173080
Remote Similarity	0.65	NPC23614
Remote Similarity	0.65	NPC100079
Remote Similarity	0.6498	NPC26679
Remote Similarity	0.6496	NPC88008
Remote Similarity	0.6491	NPC472193
Remote Similarity	0.649	NPC110151
Remote Similarity	0.6489	NPC328928
Remote Similarity	0.6486	NPC284559
Remote Similarity	0.6486	NPC13603
Remote Similarity	0.6483	NPC5145
Remote Similarity	0.6483	NPC123976
Remote Similarity	0.6483	NPC167860
Remote Similarity	0.6481	NPC475070
Remote Similarity	0.648	NPC476995
Remote Similarity	0.6478	NPC476999
Remote Similarity	0.6476	NPC279401
Remote Similarity	0.6476	NPC79293
Remote Similarity	0.6463	NPC156704
Remote Similarity	0.6461	NPC216612
Remote Similarity	0.6461	NPC122463
Remote Similarity	0.6452	NPC14651
Remote Similarity	0.6452	NPC469554
Remote Similarity	0.6452	NPC121658
Remote Similarity	0.645	NPC121772
Remote Similarity	0.645	NPC19872
Remote Similarity	0.6448	NPC85879
Remote Similarity	0.6448	NPC53255
Remote Similarity	0.6446	NPC54066
Remote Similarity	0.6438	NPC223427
Remote Similarity	0.6437	NPC472436
Remote Similarity	0.6435	NPC239954
Remote Similarity	0.6435	NPC168911
Remote Similarity	0.6434	NPC65277
Remote Similarity	0.6432	NPC99666
Remote Similarity	0.6432	NPC96321
Remote Similarity	0.6429	NPC316981
Remote Similarity	0.6426	NPC141053
Remote Similarity	0.6423	NPC186351
Remote Similarity	0.6422	NPC232727
Remote Similarity	0.6417	NPC170114
Remote Similarity	0.6415	NPC26850
Remote Similarity	0.6414	NPC471304
Remote Similarity	0.6414	NPC470020
Remote Similarity	0.6412	NPC473833
Remote Similarity	0.6406	NPC476518
Remote Similarity	0.6405	NPC46451
Remote Similarity	0.6402	NPC162530
Remote Similarity	0.6398	NPC477111
Remote Similarity	0.6397	NPC476997
Remote Similarity	0.6396	NPC219963
Remote Similarity	0.6395	NPC211813
Remote Similarity	0.639	NPC473513
Remote Similarity	0.6386	NPC101543
Remote Similarity	0.6386	NPC475720
Remote Similarity	0.6386	NPC474192
Remote Similarity	0.6379	NPC329793
Remote Similarity	0.6379	NPC472099
Remote Similarity	0.6379	NPC132642
Remote Similarity	0.6379	NPC315957
Remote Similarity	0.6375	NPC470549
Remote Similarity	0.6372	NPC224327
Remote Similarity	0.6371	NPC476996
Remote Similarity	0.6371	NPC185782
Remote Similarity	0.6371	NPC469589
Remote Similarity	0.6371	NPC476998
Remote Similarity	0.6367	NPC475533
Remote Similarity	0.6364	NPC471978
Remote Similarity	0.6364	NPC127085
Remote Similarity	0.636	NPC94157
Remote Similarity	0.636	NPC324149
Remote Similarity	0.636	NPC323752
Remote Similarity	0.6353	NPC471979
Remote Similarity	0.6352	NPC310118
Remote Similarity	0.6349	NPC274982
Remote Similarity	0.6349	NPC470799
Remote Similarity	0.6349	NPC8022
Remote Similarity	0.6342	NPC475315
Remote Similarity	0.6342	NPC324619
Remote Similarity	0.634	NPC470500
Remote Similarity	0.634	NPC210256
Remote Similarity	0.6337	NPC17565
Remote Similarity	0.6335	NPC253675
Remote Similarity	0.6335	NPC283152
Remote Similarity	0.6331	NPC314954
Remote Similarity	0.6331	NPC476994
Remote Similarity	0.6328	NPC284141
Remote Similarity	0.6327	NPC66083
Remote Similarity	0.6323	NPC161887
Remote Similarity	0.6323	NPC266551
Remote Similarity	0.632	NPC471004
Remote Similarity	0.632	NPC77555
Remote Similarity	0.6316	NPC132631
Remote Similarity	0.6316	NPC153467
Remote Similarity	0.6316	NPC214980
Remote Similarity	0.6316	NPC103687
Remote Similarity	0.6314	NPC477113
Remote Similarity	0.6311	NPC20249
Remote Similarity	0.6305	NPC278525
Remote Similarity	0.6298	NPC162484
Remote Similarity	0.6295	NPC22481
Remote Similarity	0.6293	NPC26543

Drug Structure

NPD5842 OpenBabel08211708292D 35 38 0 0 0 0 0 0 0 0999 V2000 -4.0000 -0.0000 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 0.8364 -5.9128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 0.8660 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 -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.5981 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 1.7024 -5.4128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0933 -5.2437 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 1.5000 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 -1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5000 2.5981 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 -2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 1.7321 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 -6.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4945 -4.4347 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 0.5000 -4.3301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0000 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 -4.5000 2.5981 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 -7.5000 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 2 0 0 0 0 4 20 1 0 0 0 0 5 22 2 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 19 2 0 0 0 0 8 10 2 0 0 0 0 8 19 1 0 0 0 0 9 21 2 0 0 0 0 10 21 1 0 0 0 0 11 25 2 0 0 0 0 12 26 2 0 0 0 0 13 28 1 0 0 0 0 14 20 2 0 0 0 0 14 22 1 0 0 0 0 15 23 2 0 0 0 0 15 25 1 0 0 0 0 16 19 1 0 0 0 0 16 27 1 0 0 0 0 17 20 1 0 0 0 0 17 27 1 0 0 0 0 18 24 1 0 0 0 0 18 33 1 0 0 0 0 21 28 1 0 0 0 0 22 33 1 0 0 0 0 23 34 1 0 0 0 0 24 29 2 0 0 0 0 24 30 1 0 0 0 0 26 28 1 0 0 0 0 27 34 1 0 0 0 0 30 35 1 0 0 0 0 31 34 2 0 0 0 0 32 34 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB009386
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	18376177
ChEBI
CAS Number

Drug Properties

Molecular Weight	478.13
ALogP	-1.4958
MLogP	3
XLogP	3.334
HDA	8
HBD	1
Rotatable Bonds	11
TPSA	122.48
RO5 Violation	0