NPASS drugs

Drug Information

Drug ID:	NPD6708
Drug Name:	ABT-100
Molecular Formula:	C27H19F3N4O3
Canonical SMILES:	N#Cc1ccc(c(c1)c1ccc(cc1)OC(F)(F)F)OC[C@@](c1cncn1C)(c1ccc(cc1)C#N)O
Standard InCHI:	InChI=1S/C27H19F3N4O3/c1-34-17-33-15-25(34)26(35,21-7-2-18(13-31)3-8-21)16-36-24-11-4-19(14-32)12-23(24)20-5-9-22(10-6-20)37-27(28,29)30/h2-12,15,17,35H,16H2,1H3/t26-/m0/s1
Standard InCHIKey:	HEUVRFNVTLGKMZ-SANMLTNESA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6708

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	432
0.1-0.2	2041
0.2-0.3	10226
0.3-0.4	3694
0.4-0.5	11856
0.5-0.6	2367
0.6-0.7	261
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	0.7568	NPC242923
Intermediate Similarity	0.7448	NPC477805
Intermediate Similarity	0.7448	NPC477806
Intermediate Similarity	0.7448	NPC477795
Intermediate Similarity	0.7448	NPC477796
Intermediate Similarity	0.7442	NPC280638
Intermediate Similarity	0.7412	NPC308906
Intermediate Similarity	0.7174	NPC12100
Intermediate Similarity	0.7167	NPC46970
Intermediate Similarity	0.7101	NPC160666
Intermediate Similarity	0.7061	NPC113369
Intermediate Similarity	0.7039	NPC136924
Intermediate Similarity	0.7017	NPC237978
Remote Similarity	0.6979	NPC17305
Remote Similarity	0.6891	NPC35761
Remote Similarity	0.6829	NPC471614
Remote Similarity	0.6813	NPC472031
Remote Similarity	0.6813	NPC472067
Remote Similarity	0.6813	NPC472066
Remote Similarity	0.68	NPC472068
Remote Similarity	0.6789	NPC30540
Remote Similarity	0.6781	NPC471603
Remote Similarity	0.6767	NPC11464
Remote Similarity	0.6711	NPC54537
Remote Similarity	0.6709	NPC467439
Remote Similarity	0.6695	NPC170114
Remote Similarity	0.6694	NPC96584
Remote Similarity	0.6694	NPC255800
Remote Similarity	0.6681	NPC250178
Remote Similarity	0.6653	NPC470549
Remote Similarity	0.6652	NPC475774
Remote Similarity	0.6638	NPC202605
Remote Similarity	0.6638	NPC112206
Remote Similarity	0.6611	NPC193267
Remote Similarity	0.6611	NPC213530
Remote Similarity	0.6608	NPC267928
Remote Similarity	0.6581	NPC469589
Remote Similarity	0.6557	NPC323244
Remote Similarity	0.6553	NPC290689
Remote Similarity	0.6552	NPC470500
Remote Similarity	0.6545	NPC201508
Remote Similarity	0.6538	NPC287208
Remote Similarity	0.6529	NPC118121
Remote Similarity	0.6522	NPC472434
Remote Similarity	0.6518	NPC328924
Remote Similarity	0.65	NPC473822
Remote Similarity	0.65	NPC23614
Remote Similarity	0.65	NPC100079
Remote Similarity	0.6498	NPC251160
Remote Similarity	0.649	NPC110151
Remote Similarity	0.6481	NPC16452
Remote Similarity	0.6481	NPC36229
Remote Similarity	0.6481	NPC476581
Remote Similarity	0.6471	NPC266931
Remote Similarity	0.6468	NPC470931
Remote Similarity	0.6468	NPC99891
Remote Similarity	0.6463	NPC476997
Remote Similarity	0.6461	NPC122463
Remote Similarity	0.645	NPC477019
Remote Similarity	0.645	NPC19872
Remote Similarity	0.6441	NPC174758
Remote Similarity	0.6441	NPC174672
Remote Similarity	0.644	NPC295228
Remote Similarity	0.6437	NPC476996
Remote Similarity	0.6437	NPC476998
Remote Similarity	0.6437	NPC150447
Remote Similarity	0.6432	NPC280964
Remote Similarity	0.6432	NPC195268
Remote Similarity	0.6432	NPC114335
Remote Similarity	0.6432	NPC133140
Remote Similarity	0.6432	NPC204446
Remote Similarity	0.6432	NPC141915
Remote Similarity	0.6429	NPC53069
Remote Similarity	0.6429	NPC202768
Remote Similarity	0.6429	NPC296482
Remote Similarity	0.6423	NPC187145
Remote Similarity	0.6423	NPC473185
Remote Similarity	0.642	NPC310118
Remote Similarity	0.6414	NPC473183
Remote Similarity	0.6414	NPC123976
Remote Similarity	0.6414	NPC5145
Remote Similarity	0.6414	NPC167860
Remote Similarity	0.641	NPC137929
Remote Similarity	0.641	NPC164374
Remote Similarity	0.6405	NPC46451
Remote Similarity	0.6403	NPC217554
Remote Similarity	0.6402	NPC271215
Remote Similarity	0.6402	NPC149471
Remote Similarity	0.6397	NPC314954
Remote Similarity	0.6397	NPC476994
Remote Similarity	0.6395	NPC56271
Remote Similarity	0.6392	NPC284141
Remote Similarity	0.6389	NPC11408
Remote Similarity	0.6385	NPC472435
Remote Similarity	0.6382	NPC227908
Remote Similarity	0.6382	NPC103687
Remote Similarity	0.6382	NPC132631
Remote Similarity	0.6382	NPC2497
Remote Similarity	0.6379	NPC174049
Remote Similarity	0.6375	NPC235076
Remote Similarity	0.6371	NPC115595
Remote Similarity	0.636	NPC26679
Remote Similarity	0.6352	NPC31930
Remote Similarity	0.6352	NPC232727
Remote Similarity	0.6349	NPC470799
Remote Similarity	0.6349	NPC8022
Remote Similarity	0.6348	NPC473053
Remote Similarity	0.6345	NPC475253
Remote Similarity	0.634	NPC264166
Remote Similarity	0.634	NPC165349
Remote Similarity	0.634	NPC329708
Remote Similarity	0.634	NPC47059
Remote Similarity	0.634	NPC274291
Remote Similarity	0.634	NPC118832
Remote Similarity	0.6336	NPC476582
Remote Similarity	0.6336	NPC476578
Remote Similarity	0.6336	NPC4071
Remote Similarity	0.6335	NPC473184
Remote Similarity	0.6333	NPC471080
Remote Similarity	0.6333	NPC469592
Remote Similarity	0.6329	NPC82548
Remote Similarity	0.6325	NPC475112
Remote Similarity	0.6325	NPC475085
Remote Similarity	0.6325	NPC291535
Remote Similarity	0.6323	NPC219963
Remote Similarity	0.632	NPC469554
Remote Similarity	0.632	NPC224928
Remote Similarity	0.6314	NPC39092
Remote Similarity	0.6314	NPC476106
Remote Similarity	0.6312	NPC472436
Remote Similarity	0.6311	NPC477533
Remote Similarity	0.6311	NPC132642
Remote Similarity	0.6301	NPC130570
Remote Similarity	0.6299	NPC477861
Remote Similarity	0.6298	NPC476138
Remote Similarity	0.6298	NPC223427
Remote Similarity	0.6298	NPC245816
Remote Similarity	0.6296	NPC469594
Remote Similarity	0.6295	NPC141053
Remote Similarity	0.6293	NPC239954
Remote Similarity	0.6292	NPC171409
Remote Similarity	0.6292	NPC96405
Remote Similarity	0.6288	NPC324149
Remote Similarity	0.6287	NPC313189
Remote Similarity	0.6285	NPC285343
Remote Similarity	0.6284	NPC314882
Remote Similarity	0.6281	NPC274982
Remote Similarity	0.6277	NPC13880
Remote Similarity	0.6276	NPC188420
Remote Similarity	0.6275	NPC471615
Remote Similarity	0.6271	NPC285558
Remote Similarity	0.6266	NPC476287
Remote Similarity	0.6261	NPC198673
Remote Similarity	0.6256	NPC254762
Remote Similarity	0.6255	NPC101543
Remote Similarity	0.625	NPC161887
Remote Similarity	0.625	NPC478006
Remote Similarity	0.625	NPC295452
Remote Similarity	0.625	NPC171393
Remote Similarity	0.625	NPC266551
Remote Similarity	0.625	NPC208284
Remote Similarity	0.6245	NPC472111
Remote Similarity	0.6239	NPC176538
Remote Similarity	0.6239	NPC25897
Remote Similarity	0.6239	NPC11017
Remote Similarity	0.6234	NPC185782
Remote Similarity	0.6228	NPC472289
Remote Similarity	0.6224	NPC316981
Remote Similarity	0.6223	NPC168911
Remote Similarity	0.6223	NPC212213
Remote Similarity	0.6223	NPC72211
Remote Similarity	0.622	NPC477532
Remote Similarity	0.622	NPC60621
Remote Similarity	0.622	NPC28945
Remote Similarity	0.622	NPC476995
Remote Similarity	0.6208	NPC478010
Remote Similarity	0.6208	NPC478009
Remote Similarity	0.6203	NPC475070
Remote Similarity	0.6199	NPC111624
Remote Similarity	0.6197	NPC18487
Remote Similarity	0.6192	NPC476465
Remote Similarity	0.619	NPC307963
Remote Similarity	0.619	NPC226202
Remote Similarity	0.618	NPC70956
Remote Similarity	0.618	NPC243834
Remote Similarity	0.6179	NPC86078
Remote Similarity	0.617	NPC234197
Remote Similarity	0.6167	NPC209769
Remote Similarity	0.6166	NPC180504
Remote Similarity	0.6166	NPC220852
Remote Similarity	0.6163	NPC316756
Remote Similarity	0.6163	NPC173080
Remote Similarity	0.616	NPC53144
Remote Similarity	0.616	NPC162484
Remote Similarity	0.616	NPC200836
Remote Similarity	0.6157	NPC48353
Remote Similarity	0.6157	NPC94157
Remote Similarity	0.6151	NPC135549
Remote Similarity	0.6148	NPC288349
Remote Similarity	0.6145	NPC125597

Drug Structure

NPD6708 OpenBabel08211710072D 38 41 0 0 1 0 0 0 0 0999 V2000 0.3090 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0878 0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0878 -1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 3.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1859 0.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0519 2.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0519 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9179 1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 2.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3198 3.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4538 4.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4538 3.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1859 1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9179 0.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3198 2.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4538 1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 -0.8090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6500 0.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6500 0.6910 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.1500 -0.1750 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.6500 1.6910 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5878 -0.8090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4538 5.6910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -1.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 -1.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4538 0.6910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7839 0.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7218 -2.3090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 7 1 0 0 0 0 2 18 2 0 0 0 0 3 8 2 0 0 0 0 3 18 1 0 0 0 0 4 11 2 0 0 0 0 4 19 1 0 0 0 0 5 9 1 0 0 0 0 5 20 2 0 0 0 0 6 10 2 0 0 0 0 6 20 1 0 0 0 0 7 21 2 0 0 0 0 8 21 1 0 0 0 0 9 22 2 0 0 0 0 10 22 1 0 0 0 0 11 24 1 0 0 0 0 12 19 2 0 0 0 0 12 23 1 0 0 0 0 13 18 1 0 0 0 0 13 31 3 0 0 0 0 14 19 1 0 0 0 0 14 32 3 0 0 0 0 15 25 2 0 0 0 0 15 33 1 0 0 0 0 16 36 1 0 0 0 0 17 33 2 0 0 0 0 17 34 1 0 0 0 0 20 23 1 0 0 0 0 21 26 1 0 0 0 0 22 37 1 0 0 0 0 23 24 2 0 0 0 0 24 36 1 0 0 0 0 25 26 1 0 0 0 0 25 34 1 0 0 0 0 26 16 1 1 0 0 0 26 35 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 27 37 1 0 0 0 0 35 38 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB013864
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	504.14
ALogP	1.3817
MLogP	3.33
XLogP	5.411
HDA	5
HBD	1
Rotatable Bonds	13
TPSA	104.09
RO5 Violation	1