NPASS drugs

Drug Information

Drug ID:	NPD5412
Drug Name:	WYE-672
Molecular Formula:	C23H17F3N2O2S
Canonical SMILES:	Cc1nc2c(nc1c1ccc(cc1)c1cccc(c1)S(=O)(=O)C)cccc2C(F)(F)F
Standard InCHI:	InChI=1S/C23H17F3N2O2S/c1-14-21(28-20-8-4-7-19(22(20)27-14)23(24,25)26)16-11-9-15(10-12-16)17-5-3-6-18(13-17)31(2,29)30/h3-13H,1-2H3
Standard InCHIKey:	YKGVGRQMFLSEFJ-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5412

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	740
0.1-0.2	7331
0.2-0.3	15072
0.3-0.4	4657
0.4-0.5	1658
0.5-0.6	1131
0.6-0.7	288
0.7-0.8	13
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	0.7427	NPC316910
Intermediate Similarity	0.7384	NPC474791
Intermediate Similarity	0.7333	NPC88121
Intermediate Similarity	0.7325	NPC476140
Intermediate Similarity	0.7255	NPC162689
Intermediate Similarity	0.7255	NPC54102
Intermediate Similarity	0.7197	NPC122718
Intermediate Similarity	0.719	NPC81561
Intermediate Similarity	0.7124	NPC148140
Intermediate Similarity	0.7072	NPC297034
Intermediate Similarity	0.7066	NPC284635
Intermediate Similarity	0.7006	NPC312092
Intermediate Similarity	0.7	NPC91895
Remote Similarity	0.6993	NPC143156
Remote Similarity	0.6988	NPC314102
Remote Similarity	0.6988	NPC251722
Remote Similarity	0.6974	NPC469308
Remote Similarity	0.6964	NPC115611
Remote Similarity	0.6959	NPC478186
Remote Similarity	0.6943	NPC215519
Remote Similarity	0.6919	NPC470111
Remote Similarity	0.6882	NPC20144
Remote Similarity	0.6879	NPC288445
Remote Similarity	0.6857	NPC325903
Remote Similarity	0.685	NPC66699
Remote Similarity	0.6848	NPC473930
Remote Similarity	0.6839	NPC148592
Remote Similarity	0.6836	NPC469897
Remote Similarity	0.6818	NPC476219
Remote Similarity	0.6788	NPC475450
Remote Similarity	0.6766	NPC198988
Remote Similarity	0.6761	NPC161108
Remote Similarity	0.6749	NPC124636
Remote Similarity	0.6746	NPC169433
Remote Similarity	0.6743	NPC33421
Remote Similarity	0.6726	NPC325252
Remote Similarity	0.6724	NPC201380
Remote Similarity	0.6724	NPC179787
Remote Similarity	0.6724	NPC477134
Remote Similarity	0.6723	NPC476297
Remote Similarity	0.6716	NPC193370
Remote Similarity	0.6716	NPC175916
Remote Similarity	0.6706	NPC104483
Remote Similarity	0.6706	NPC88097
Remote Similarity	0.6687	NPC250361
Remote Similarity	0.6686	NPC321911
Remote Similarity	0.6685	NPC478182
Remote Similarity	0.6667	NPC473587
Remote Similarity	0.6667	NPC44773
Remote Similarity	0.6667	NPC229173
Remote Similarity	0.6667	NPC63545
Remote Similarity	0.6667	NPC173344
Remote Similarity	0.6667	NPC215584
Remote Similarity	0.6648	NPC40070
Remote Similarity	0.6635	NPC149014
Remote Similarity	0.6629	NPC469811
Remote Similarity	0.6627	NPC475428
Remote Similarity	0.6618	NPC147810
Remote Similarity	0.6611	NPC474880
Remote Similarity	0.6611	NPC6436
Remote Similarity	0.6611	NPC221786
Remote Similarity	0.6611	NPC475990
Remote Similarity	0.6606	NPC473762
Remote Similarity	0.6593	NPC317105
Remote Similarity	0.6587	NPC179365
Remote Similarity	0.6578	NPC280852
Remote Similarity	0.6571	NPC77022
Remote Similarity	0.657	NPC2949
Remote Similarity	0.657	NPC59084
Remote Similarity	0.6556	NPC236711
Remote Similarity	0.654	NPC216221
Remote Similarity	0.6538	NPC478185
Remote Similarity	0.6532	NPC63157
Remote Similarity	0.6532	NPC473868
Remote Similarity	0.6527	NPC22079
Remote Similarity	0.6519	NPC293487
Remote Similarity	0.6519	NPC56765
Remote Similarity	0.6514	NPC469525
Remote Similarity	0.6514	NPC470440
Remote Similarity	0.6506	NPC473417
Remote Similarity	0.6503	NPC46358
Remote Similarity	0.65	NPC51054
Remote Similarity	0.6494	NPC477977
Remote Similarity	0.6492	NPC243058
Remote Similarity	0.6484	NPC81229
Remote Similarity	0.6484	NPC255229
Remote Similarity	0.648	NPC272458
Remote Similarity	0.648	NPC200743
Remote Similarity	0.6467	NPC195507
Remote Similarity	0.6467	NPC2165
Remote Similarity	0.6457	NPC242556
Remote Similarity	0.6452	NPC474897
Remote Similarity	0.6448	NPC470203
Remote Similarity	0.6448	NPC194881
Remote Similarity	0.6448	NPC225018
Remote Similarity	0.6446	NPC328590
Remote Similarity	0.6442	NPC41174
Remote Similarity	0.6441	NPC21605
Remote Similarity	0.6433	NPC218268
Remote Similarity	0.6432	NPC474188
Remote Similarity	0.6432	NPC478183
Remote Similarity	0.6429	NPC41257
Remote Similarity	0.6429	NPC477591
Remote Similarity	0.6425	NPC470823
Remote Similarity	0.6425	NPC216713
Remote Similarity	0.6425	NPC470233
Remote Similarity	0.642	NPC285731
Remote Similarity	0.642	NPC204141
Remote Similarity	0.6413	NPC478184
Remote Similarity	0.641	NPC255909
Remote Similarity	0.64	NPC320863
Remote Similarity	0.6395	NPC150259
Remote Similarity	0.6393	NPC122141
Remote Similarity	0.6393	NPC470204
Remote Similarity	0.6392	NPC90415
Remote Similarity	0.6392	NPC314573
Remote Similarity	0.6374	NPC286427
Remote Similarity	0.6373	NPC203635
Remote Similarity	0.6369	NPC53947
Remote Similarity	0.6364	NPC32534
Remote Similarity	0.6348	NPC471957
Remote Similarity	0.6344	NPC56233
Remote Similarity	0.6339	NPC206819
Remote Similarity	0.6339	NPC318065
Remote Similarity	0.6332	NPC195314
Remote Similarity	0.6324	NPC21174
Remote Similarity	0.6324	NPC90723
Remote Similarity	0.6324	NPC271797
Remote Similarity	0.6319	NPC184476
Remote Similarity	0.6313	NPC124005
Remote Similarity	0.6313	NPC37548
Remote Similarity	0.6298	NPC200214
Remote Similarity	0.6298	NPC281094
Remote Similarity	0.6294	NPC324091
Remote Similarity	0.6292	NPC288838
Remote Similarity	0.6286	NPC469761
Remote Similarity	0.6286	NPC469779
Remote Similarity	0.6286	NPC469783
Remote Similarity	0.6286	NPC469780
Remote Similarity	0.6286	NPC469768
Remote Similarity	0.6286	NPC469784
Remote Similarity	0.6286	NPC238499
Remote Similarity	0.6286	NPC469767
Remote Similarity	0.6284	NPC299594
Remote Similarity	0.6284	NPC216643
Remote Similarity	0.6283	NPC248454
Remote Similarity	0.6283	NPC219848
Remote Similarity	0.6263	NPC471579
Remote Similarity	0.625	NPC12649
Remote Similarity	0.625	NPC277157
Remote Similarity	0.625	NPC469766
Remote Similarity	0.625	NPC256268
Remote Similarity	0.6244	NPC103119
Remote Similarity	0.6243	NPC82331
Remote Similarity	0.6243	NPC201634
Remote Similarity	0.6237	NPC162799
Remote Similarity	0.6237	NPC472587
Remote Similarity	0.6236	NPC86288
Remote Similarity	0.6235	NPC282398
Remote Similarity	0.623	NPC472122
Remote Similarity	0.623	NPC474958
Remote Similarity	0.623	NPC56618
Remote Similarity	0.623	NPC151635
Remote Similarity	0.623	NPC24594
Remote Similarity	0.6229	NPC73767
Remote Similarity	0.6222	NPC187951
Remote Similarity	0.6219	NPC128244
Remote Similarity	0.6218	NPC168486
Remote Similarity	0.6218	NPC222592
Remote Similarity	0.6212	NPC231536
Remote Similarity	0.6211	NPC472123
Remote Similarity	0.6211	NPC161861
Remote Similarity	0.6207	NPC84911
Remote Similarity	0.6203	NPC274229
Remote Similarity	0.6201	NPC129042
Remote Similarity	0.6198	NPC326575
Remote Similarity	0.6196	NPC91958
Remote Similarity	0.6196	NPC26850
Remote Similarity	0.619	NPC474168
Remote Similarity	0.6175	NPC470507
Remote Similarity	0.6175	NPC471458
Remote Similarity	0.6175	NPC38736
Remote Similarity	0.6173	NPC192209
Remote Similarity	0.6173	NPC49051
Remote Similarity	0.6167	NPC114209
Remote Similarity	0.6166	NPC133261
Remote Similarity	0.6162	NPC135141
Remote Similarity	0.6162	NPC92796
Remote Similarity	0.6161	NPC31385
Remote Similarity	0.6161	NPC75726
Remote Similarity	0.6161	NPC110602
Remote Similarity	0.6158	NPC126492
Remote Similarity	0.6154	NPC163055
Remote Similarity	0.6154	NPC278451
Remote Similarity	0.615	NPC271734
Remote Similarity	0.615	NPC469541
Remote Similarity	0.6149	NPC96102
Remote Similarity	0.6149	NPC29886
Remote Similarity	0.6149	NPC261195
Remote Similarity	0.6145	NPC314372

Drug Structure

NPD5412 OpenBabel08211708292D 31 34 0 0 0 0 0 0 0 0999 V2000 5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -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 6.0622 7.5000 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 6.9282 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 4.0000 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 2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 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 5.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 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 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 6.9282 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7942 5.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 6.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 4.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 5.5000 0.0000 N 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 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 31 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 17 1 0 0 0 0 6 18 2 0 0 0 0 7 19 1 0 0 0 0 8 20 2 0 0 0 0 9 11 1 0 0 0 0 9 15 2 0 0 0 0 10 12 2 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 21 1 0 0 0 0 14 27 2 0 0 0 0 15 17 1 0 0 0 0 16 21 1 0 0 0 0 18 31 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 22 1 0 0 0 0 20 28 1 0 0 0 0 21 28 2 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 29 31 2 0 0 0 0 30 31 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB016127
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	442.10
ALogP	1.2147
MLogP	3.11
XLogP	7.72
HDA	4
HBD	0
Rotatable Bonds	9
TPSA	68.3
RO5 Violation	1