NPASS drugs

Drug Information

Drug ID:	NPD3756
Drug Name:	Amg-517
Molecular Formula:	C20H13F3N4O2S
Canonical SMILES:	CC(=Nc1sc2c(n1)c(ccc2)Oc1ncnc(c1)c1ccc(cc1)C(F)(F)F)O
Standard InCHI:	InChI=1S/C20H13F3N4O2S/c1-11(28)26-19-27-18-15(3-2-4-16(18)30-19)29-17-9-14(24-10-25-17)12-5-7-13(8-6-12)20(21,22)23/h2-10H,1H3,(H,26,27,28)
Standard InCHIKey:	YUTIXVXZQIQWGY-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3756

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	628
0.1-0.2	7056
0.2-0.3	6358
0.3-0.4	12432
0.4-0.5	3135
0.5-0.6	1153
0.6-0.7	128
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	0.6865	NPC30540
Remote Similarity	0.6741	NPC168486
Remote Similarity	0.6741	NPC222592
Remote Similarity	0.6734	NPC153467
Remote Similarity	0.6706	NPC470889
Remote Similarity	0.6693	NPC316756
Remote Similarity	0.6667	NPC475774
Remote Similarity	0.6654	NPC39092
Remote Similarity	0.6652	NPC164664
Remote Similarity	0.6638	NPC254762
Remote Similarity	0.6637	NPC144114
Remote Similarity	0.6624	NPC267928
Remote Similarity	0.6615	NPC472068
Remote Similarity	0.6609	NPC230805
Remote Similarity	0.6565	NPC472067
Remote Similarity	0.6565	NPC472031
Remote Similarity	0.6565	NPC472066
Remote Similarity	0.6564	NPC477891
Remote Similarity	0.6561	NPC160666
Remote Similarity	0.6537	NPC472289
Remote Similarity	0.652	NPC249662
Remote Similarity	0.6518	NPC208060
Remote Similarity	0.6477	NPC56271
Remote Similarity	0.6471	NPC19872
Remote Similarity	0.6468	NPC132631
Remote Similarity	0.6468	NPC103687
Remote Similarity	0.6454	NPC130570
Remote Similarity	0.6449	NPC471603
Remote Similarity	0.6425	NPC224632
Remote Similarity	0.6423	NPC476287
Remote Similarity	0.642	NPC287208
Remote Similarity	0.642	NPC24802
Remote Similarity	0.639	NPC245816
Remote Similarity	0.639	NPC476138
Remote Similarity	0.6384	NPC278874
Remote Similarity	0.6364	NPC26850
Remote Similarity	0.6351	NPC177404
Remote Similarity	0.6327	NPC185782
Remote Similarity	0.6327	NPC105758
Remote Similarity	0.6327	NPC476686
Remote Similarity	0.6327	NPC476688
Remote Similarity	0.6323	NPC118511
Remote Similarity	0.6318	NPC180504
Remote Similarity	0.6316	NPC26679
Remote Similarity	0.6305	NPC470799
Remote Similarity	0.6305	NPC8022
Remote Similarity	0.6302	NPC161801
Remote Similarity	0.6298	NPC134079
Remote Similarity	0.6289	NPC315822
Remote Similarity	0.6289	NPC314954
Remote Similarity	0.6282	NPC74382
Remote Similarity	0.6282	NPC206251
Remote Similarity	0.6279	NPC101543
Remote Similarity	0.6279	NPC469554
Remote Similarity	0.6275	NPC242923
Remote Similarity	0.6266	NPC42591
Remote Similarity	0.623	NPC285558
Remote Similarity	0.6207	NPC118776
Remote Similarity	0.6192	NPC141053
Remote Similarity	0.619	NPC41982
Remote Similarity	0.6187	NPC187145
Remote Similarity	0.6186	NPC110741
Remote Similarity	0.6185	NPC94157
Remote Similarity	0.6174	NPC288943
Remote Similarity	0.6173	NPC470586
Remote Similarity	0.6157	NPC287437
Remote Similarity	0.6157	NPC216612
Remote Similarity	0.6154	NPC26872
Remote Similarity	0.6154	NPC150447
Remote Similarity	0.6151	NPC475190
Remote Similarity	0.6147	NPC283152
Remote Similarity	0.6142	NPC132642
Remote Similarity	0.6125	NPC280638
Remote Similarity	0.6124	NPC473185
Remote Similarity	0.612	NPC473180
Remote Similarity	0.6118	NPC224327
Remote Similarity	0.6118	NPC242928
Remote Similarity	0.6115	NPC475253
Remote Similarity	0.6111	NPC288349
Remote Similarity	0.6104	NPC123976
Remote Similarity	0.6104	NPC167860
Remote Similarity	0.6102	NPC308906
Remote Similarity	0.6102	NPC213530
Remote Similarity	0.6102	NPC250178
Remote Similarity	0.6102	NPC193267
Remote Similarity	0.6102	NPC473179
Remote Similarity	0.6098	NPC470930
Remote Similarity	0.6091	NPC128823
Remote Similarity	0.6091	NPC18487
Remote Similarity	0.608	NPC208284
Remote Similarity	0.6077	NPC115595
Remote Similarity	0.6073	NPC323345
Remote Similarity	0.6073	NPC470164
Remote Similarity	0.6068	NPC474798
Remote Similarity	0.6067	NPC477806
Remote Similarity	0.6067	NPC477795
Remote Similarity	0.6067	NPC477796
Remote Similarity	0.6067	NPC477805
Remote Similarity	0.6066	NPC121772
Remote Similarity	0.6064	NPC209769
Remote Similarity	0.6059	NPC20249
Remote Similarity	0.605	NPC188104
Remote Similarity	0.6047	NPC471615
Remote Similarity	0.6041	NPC469308
Remote Similarity	0.6041	NPC232727
Remote Similarity	0.604	NPC199667
Remote Similarity	0.6034	NPC204385
Remote Similarity	0.6032	NPC162530
Remote Similarity	0.6025	NPC476167
Remote Similarity	0.6025	NPC471593
Remote Similarity	0.6024	NPC477111
Remote Similarity	0.6024	NPC470931
Remote Similarity	0.6021	NPC315411
Remote Similarity	0.6015	NPC471614
Remote Similarity	0.6015	NPC26543
Remote Similarity	0.6008	NPC238242
Remote Similarity	0.6008	NPC66083
Remote Similarity	0.6	NPC173080
Remote Similarity	0.6	NPC314940
Remote Similarity	0.6	NPC174672
Remote Similarity	0.6	NPC174758
Remote Similarity	0.6	NPC266551
Remote Similarity	0.6	NPC473764
Remote Similarity	0.6	NPC473181
Remote Similarity	0.6	NPC469589
Remote Similarity	0.6	NPC477888
Remote Similarity	0.6	NPC219963
Remote Similarity	0.6	NPC161887
Remote Similarity	0.5991	NPC312872
Remote Similarity	0.5985	NPC472434
Remote Similarity	0.5984	NPC192315
Remote Similarity	0.5984	NPC62995
Remote Similarity	0.5984	NPC239954
Remote Similarity	0.5979	NPC315061
Remote Similarity	0.5977	NPC292958
Remote Similarity	0.5976	NPC219664
Remote Similarity	0.5968	NPC264166
Remote Similarity	0.5968	NPC274291
Remote Similarity	0.5968	NPC329708
Remote Similarity	0.5968	NPC470500
Remote Similarity	0.5968	NPC47059
Remote Similarity	0.5968	NPC118832
Remote Similarity	0.5968	NPC165349
Remote Similarity	0.5962	NPC2497
Remote Similarity	0.596	NPC476465
Remote Similarity	0.5957	NPC1527
Remote Similarity	0.5951	NPC475085
Remote Similarity	0.5951	NPC475112
Remote Similarity	0.5951	NPC291535
Remote Similarity	0.595	NPC307963
Remote Similarity	0.595	NPC226202
Remote Similarity	0.595	NPC279401
Remote Similarity	0.595	NPC79293
Remote Similarity	0.595	NPC198673
Remote Similarity	0.5947	NPC329631
Remote Similarity	0.5944	NPC477113
Remote Similarity	0.5944	NPC304183
Remote Similarity	0.5944	NPC472111
Remote Similarity	0.594	NPC473183
Remote Similarity	0.5939	NPC257851
Remote Similarity	0.5935	NPC176538
Remote Similarity	0.5935	NPC329747
Remote Similarity	0.5935	NPC11017
Remote Similarity	0.5932	NPC206201
Remote Similarity	0.5929	NPC203168
Remote Similarity	0.5927	NPC223427
Remote Similarity	0.5925	NPC473184
Remote Similarity	0.5922	NPC170114
Remote Similarity	0.5918	NPC168911
Remote Similarity	0.5918	NPC72211
Remote Similarity	0.5915	NPC472168
Remote Similarity	0.5915	NPC42979
Remote Similarity	0.5913	NPC290689
Remote Similarity	0.5911	NPC171393
Remote Similarity	0.5911	NPC295452
Remote Similarity	0.5909	NPC114335
Remote Similarity	0.5909	NPC133140
Remote Similarity	0.5909	NPC196718
Remote Similarity	0.5909	NPC324149
Remote Similarity	0.5909	NPC280964
Remote Similarity	0.5909	NPC195268
Remote Similarity	0.5909	NPC141915
Remote Similarity	0.5905	NPC14651
Remote Similarity	0.5905	NPC121658
Remote Similarity	0.5904	NPC36229
Remote Similarity	0.5904	NPC16452
Remote Similarity	0.5904	NPC476581
Remote Similarity	0.5902	NPC194967
Remote Similarity	0.5902	NPC70259
Remote Similarity	0.5898	NPC473513
Remote Similarity	0.5897	NPC224764
Remote Similarity	0.5896	NPC475910
Remote Similarity	0.5896	NPC82548
Remote Similarity	0.5891	NPC77022
Remote Similarity	0.5885	NPC322482
Remote Similarity	0.5885	NPC84853
Remote Similarity	0.5882	NPC470549
Remote Similarity	0.5882	NPC284559
Remote Similarity	0.587	NPC477019
Remote Similarity	0.587	NPC472435

Drug Structure

NPD3756 OpenBabel08211704332D 31 34 0 0 0 0 0 0 0 0999 V2000 0.0055 1.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 -2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 -2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9882 -3.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8543 -2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8543 -4.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7203 -2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2562 -2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2562 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9945 1.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9882 -2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7203 -3.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1222 -2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 -2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3902 -2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9945 0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5863 -4.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0863 -5.3442 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.0863 -5.3442 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.4523 -3.9781 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.1222 -1.4781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3902 -1.4781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4945 0.9706 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 -1.4945 2.7026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5241 -2.9781 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 -0.9945 3.5686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 15 1 0 0 0 0 4 16 2 0 0 0 0 5 7 1 0 0 0 0 5 12 2 0 0 0 0 6 8 2 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 9 17 1 0 0 0 0 10 24 2 0 0 0 0 10 25 1 0 0 0 0 11 26 2 3 0 0 0 11 28 1 0 0 0 0 12 14 1 0 0 0 0 13 20 1 0 0 0 0 14 24 1 0 0 0 0 15 18 2 0 0 0 0 15 29 1 0 0 0 0 16 18 1 0 0 0 0 16 30 1 0 0 0 0 17 25 2 0 0 0 0 17 29 1 0 0 0 0 18 27 1 0 0 0 0 19 26 1 0 0 0 0 19 27 2 0 0 0 0 19 30 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 28 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000044
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	16007367
ChEBI
CAS Number

Drug Properties

Molecular Weight	430.07
ALogP	1.4629
MLogP	2.56
XLogP	5.674
HDA	5
HBD	1
Rotatable Bonds	10
TPSA	108.73
RO5 Violation	1