NPASS drugs

Drug Information

Drug ID:	NPD4884
Drug Name:	P-7435
Molecular Formula:	C22H19FN4O4S
Canonical SMILES:	CC([C@@H](C(=O)O)NC(=O)c1onc(c1)c1ccc(cc1)Nc1nc2c(s1)cc(cc2)F)C
Standard InCHI:	InChI=1S/C22H19FN4O4S/c1-11(2)19(21(29)30)26-20(28)17-10-16(27-31-17)12-3-6-14(7-4-12)24-22-25-15-8-5-13(23)9-18(15)32-22/h3-11,19H,1-2H3,(H,24,25)(H,26,28)(H,29,30)/t19-/m0/s1
Standard InCHIKey:	CUPFPPXALAWTAW-IBGZPJMESA-N
Max Developmental Stage:	Discovery
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4884

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	431
0.1-0.2	3844
0.2-0.3	9296
0.3-0.4	13095
0.4-0.5	2259
0.5-0.6	1788
0.6-0.7	177
0.7-0.8	0
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
Remote Similarity	0.6926	NPC41982
Remote Similarity	0.668	NPC478141
Remote Similarity	0.6653	NPC251036
Remote Similarity	0.6642	NPC74619
Remote Similarity	0.663	NPC478030
Remote Similarity	0.6603	NPC475196
Remote Similarity	0.6575	NPC322064
Remote Similarity	0.6545	NPC63109
Remote Similarity	0.654	NPC477516
Remote Similarity	0.6534	NPC145178
Remote Similarity	0.6534	NPC14877
Remote Similarity	0.6534	NPC475350
Remote Similarity	0.652	NPC243850
Remote Similarity	0.6445	NPC62995
Remote Similarity	0.6426	NPC315411
Remote Similarity	0.6423	NPC315893
Remote Similarity	0.6423	NPC313587
Remote Similarity	0.6423	NPC316110
Remote Similarity	0.6415	NPC328924
Remote Similarity	0.6409	NPC272174
Remote Similarity	0.6406	NPC314056
Remote Similarity	0.64	NPC153400
Remote Similarity	0.6389	NPC472538
Remote Similarity	0.6389	NPC471155
Remote Similarity	0.6388	NPC323244
Remote Similarity	0.6386	NPC471944
Remote Similarity	0.6382	NPC315061
Remote Similarity	0.6364	NPC194740
Remote Similarity	0.6364	NPC238242
Remote Similarity	0.6364	NPC270241
Remote Similarity	0.636	NPC220851
Remote Similarity	0.6353	NPC102593
Remote Similarity	0.6353	NPC196718
Remote Similarity	0.6349	NPC225400
Remote Similarity	0.6347	NPC295452
Remote Similarity	0.6347	NPC171393
Remote Similarity	0.6346	NPC276657
Remote Similarity	0.6338	NPC478013
Remote Similarity	0.6324	NPC470786
Remote Similarity	0.6322	NPC474896
Remote Similarity	0.632	NPC28945
Remote Similarity	0.6308	NPC269270
Remote Similarity	0.6298	NPC31097
Remote Similarity	0.6288	NPC319232
Remote Similarity	0.6288	NPC24370
Remote Similarity	0.6287	NPC39092
Remote Similarity	0.6284	NPC14686
Remote Similarity	0.6284	NPC323969
Remote Similarity	0.628	NPC477633
Remote Similarity	0.6274	NPC229893
Remote Similarity	0.627	NPC188104
Remote Similarity	0.6269	NPC284888
Remote Similarity	0.6269	NPC323752
Remote Similarity	0.6265	NPC110182
Remote Similarity	0.6259	NPC314882
Remote Similarity	0.6259	NPC184225
Remote Similarity	0.625	NPC478012
Remote Similarity	0.625	NPC478011
Remote Similarity	0.625	NPC77101
Remote Similarity	0.625	NPC249662
Remote Similarity	0.6228	NPC314176
Remote Similarity	0.6228	NPC478006
Remote Similarity	0.6226	NPC214142
Remote Similarity	0.6218	NPC178858
Remote Similarity	0.6217	NPC326363
Remote Similarity	0.6215	NPC313966
Remote Similarity	0.6215	NPC314254
Remote Similarity	0.6208	NPC323198
Remote Similarity	0.6206	NPC75498
Remote Similarity	0.6203	NPC261251
Remote Similarity	0.6203	NPC118559
Remote Similarity	0.6203	NPC124920
Remote Similarity	0.6203	NPC34580
Remote Similarity	0.6203	NPC304307
Remote Similarity	0.6199	NPC15801
Remote Similarity	0.6198	NPC473317
Remote Similarity	0.6194	NPC165538
Remote Similarity	0.6192	NPC177996
Remote Similarity	0.6192	NPC147983
Remote Similarity	0.6189	NPC471615
Remote Similarity	0.6185	NPC325976
Remote Similarity	0.6183	NPC48317
Remote Similarity	0.6181	NPC473376
Remote Similarity	0.618	NPC315822
Remote Similarity	0.618	NPC471762
Remote Similarity	0.618	NPC100547
Remote Similarity	0.6179	NPC122427
Remote Similarity	0.6174	NPC16352
Remote Similarity	0.6171	NPC207686
Remote Similarity	0.6169	NPC27041
Remote Similarity	0.6169	NPC471197
Remote Similarity	0.6165	NPC471536
Remote Similarity	0.6163	NPC82370
Remote Similarity	0.6157	NPC322135
Remote Similarity	0.6157	NPC223409
Remote Similarity	0.6157	NPC95240
Remote Similarity	0.6154	NPC477979
Remote Similarity	0.6154	NPC476460
Remote Similarity	0.6148	NPC63279
Remote Similarity	0.6148	NPC220852
Remote Similarity	0.6145	NPC264285
Remote Similarity	0.6145	NPC248601
Remote Similarity	0.6145	NPC471198
Remote Similarity	0.614	NPC285343
Remote Similarity	0.6139	NPC6865
Remote Similarity	0.6139	NPC471194
Remote Similarity	0.6139	NPC153980
Remote Similarity	0.6139	NPC471193
Remote Similarity	0.6134	NPC14288
Remote Similarity	0.6128	NPC125597
Remote Similarity	0.6125	NPC297642
Remote Similarity	0.6119	NPC66777
Remote Similarity	0.6117	NPC101350
Remote Similarity	0.6115	NPC207866
Remote Similarity	0.6113	NPC329961
Remote Similarity	0.6111	NPC321592
Remote Similarity	0.6111	NPC54803
Remote Similarity	0.6109	NPC285192
Remote Similarity	0.6109	NPC470900
Remote Similarity	0.6107	NPC15384
Remote Similarity	0.6107	NPC244425
Remote Similarity	0.6105	NPC75609
Remote Similarity	0.6105	NPC140284
Remote Similarity	0.6101	NPC477420
Remote Similarity	0.6101	NPC477418
Remote Similarity	0.61	NPC72956
Remote Similarity	0.6098	NPC315467
Remote Similarity	0.6096	NPC472542
Remote Similarity	0.6096	NPC472541
Remote Similarity	0.6094	NPC471191
Remote Similarity	0.6093	NPC477630
Remote Similarity	0.6093	NPC477635
Remote Similarity	0.6084	NPC303658
Remote Similarity	0.6082	NPC157931
Remote Similarity	0.6082	NPC257851
Remote Similarity	0.6081	NPC477589
Remote Similarity	0.6081	NPC477587
Remote Similarity	0.6081	NPC235685
Remote Similarity	0.6078	NPC143325
Remote Similarity	0.6078	NPC138562
Remote Similarity	0.6078	NPC295548
Remote Similarity	0.6076	NPC478010
Remote Similarity	0.6076	NPC478009
Remote Similarity	0.6071	NPC181081
Remote Similarity	0.607	NPC270918
Remote Similarity	0.6066	NPC245055
Remote Similarity	0.6066	NPC33064
Remote Similarity	0.6063	NPC98864
Remote Similarity	0.6056	NPC472539
Remote Similarity	0.6056	NPC472540
Remote Similarity	0.6056	NPC470787
Remote Similarity	0.6054	NPC54744
Remote Similarity	0.6047	NPC39679
Remote Similarity	0.6042	NPC478083
Remote Similarity	0.6036	NPC477586
Remote Similarity	0.6036	NPC477590
Remote Similarity	0.6036	NPC477585
Remote Similarity	0.6036	NPC165964
Remote Similarity	0.6036	NPC477588
Remote Similarity	0.6032	NPC278434
Remote Similarity	0.6032	NPC227582
Remote Similarity	0.6022	NPC187145
Remote Similarity	0.6022	NPC186351
Remote Similarity	0.6016	NPC476098
Remote Similarity	0.6008	NPC74969
Remote Similarity	0.6008	NPC36405
Remote Similarity	0.6008	NPC248782
Remote Similarity	0.6008	NPC221873
Remote Similarity	0.6008	NPC471192
Remote Similarity	0.6008	NPC306376
Remote Similarity	0.6008	NPC330009
Remote Similarity	0.6007	NPC476818
Remote Similarity	0.6007	NPC477634
Remote Similarity	0.6007	NPC182222
Remote Similarity	0.6	NPC150447
Remote Similarity	0.6	NPC82472
Remote Similarity	0.6	NPC216507
Remote Similarity	0.5992	NPC189116
Remote Similarity	0.5992	NPC471741
Remote Similarity	0.5992	NPC257511
Remote Similarity	0.5985	NPC473187
Remote Similarity	0.5985	NPC79386
Remote Similarity	0.5985	NPC267811
Remote Similarity	0.5985	NPC116555
Remote Similarity	0.5984	NPC324091
Remote Similarity	0.5977	NPC87413
Remote Similarity	0.597	NPC478157
Remote Similarity	0.5969	NPC175602
Remote Similarity	0.5964	NPC184680
Remote Similarity	0.5964	NPC161801
Remote Similarity	0.5962	NPC61038
Remote Similarity	0.5961	NPC252338
Remote Similarity	0.5958	NPC471943
Remote Similarity	0.5957	NPC14812
Remote Similarity	0.5956	NPC474877
Remote Similarity	0.5956	NPC475859
Remote Similarity	0.5956	NPC475969
Remote Similarity	0.5954	NPC219087
Remote Similarity	0.5953	NPC134848
Remote Similarity	0.5953	NPC317701

Drug Structure

NPD4884 OpenBabel08211706322D 35 38 0 0 1 0 0 0 0 0999 V2000 -3.0768 0.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4781 1.2841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9487 2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4955 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9955 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9955 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1691 1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4836 1.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9487 1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9955 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9955 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4955 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8958 1.9886 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4945 0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3025 2.9022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4128 2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4955 -0.2321 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5468 3.2024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3263 3.1092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9013 1.8841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 0.2079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0823 0.1615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2970 3.0067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7147 3.7112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5173 1.7079 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5468 4.2024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3135 2.6931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7202 3.6067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 11 1 0 0 0 0 3 6 1 0 0 0 0 3 12 2 0 0 0 0 4 7 2 0 0 0 0 4 12 1 0 0 0 0 5 8 2 0 0 0 0 5 13 1 0 0 0 0 6 14 2 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 13 2 0 0 0 0 9 18 1 0 0 0 0 10 16 1 0 0 0 0 10 17 2 0 0 0 0 12 16 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 18 2 0 0 0 0 15 25 1 0 0 0 0 16 27 2 0 0 0 0 17 20 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 11 1 1 0 0 0 19 21 1 0 0 0 0 19 26 1 0 0 0 0 20 26 1 0 0 0 0 20 28 2 0 0 0 0 21 29 2 0 0 0 0 21 30 1 0 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 22 32 1 0 0 0 0 24 33 1 0 0 0 0 26 34 1 0 0 0 0 27 31 1 0 0 0 0 30 35 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB006066
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	454.11
ALogP	0.037
MLogP	2.78
XLogP	4.395
HDA	6
HBD	3
Rotatable Bonds	12
TPSA	145.59
RO5 Violation	0