NPASS drugs

Drug Information

Drug ID:	NPD3938
Drug Name:	Sgi-1776
Molecular Formula:	C20H22F3N5O
Canonical SMILES:	CN1CCC(CC1)CN=c1ccc2n([nH]1)c(cn2)c1cccc(c1)OC(F)(F)F
Standard InCHI:	InChI=1S/C20H22F3N5O/c1-27-9-7-14(8-10-27)12-24-18-5-6-19-25-13-17(28(19)26-18)15-3-2-4-16(11-15)29-20(21,22)23/h2-6,11,13-14H,7-10,12H2,1H3,(H,24,26)
Standard InCHIKey:	MHXGEROHKGDZGO-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3938

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	656
0.1-0.2	6274
0.2-0.3	6866
0.3-0.4	11817
0.4-0.5	2925
0.5-0.6	1768
0.6-0.7	539
0.7-0.8	45
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	0.7897	NPC476465
Intermediate Similarity	0.7591	NPC471603
Intermediate Similarity	0.757	NPC176538
Intermediate Similarity	0.7554	NPC30540
Intermediate Similarity	0.7467	NPC308906
Intermediate Similarity	0.7466	NPC242923
Intermediate Similarity	0.7409	NPC82548
Intermediate Similarity	0.7358	NPC92111
Intermediate Similarity	0.7327	NPC315957
Intermediate Similarity	0.7311	NPC76748
Intermediate Similarity	0.7294	NPC232727
Intermediate Similarity	0.7264	NPC296527
Intermediate Similarity	0.7261	NPC130570
Intermediate Similarity	0.7241	NPC187145
Intermediate Similarity	0.7227	NPC476138
Intermediate Similarity	0.7227	NPC245816
Intermediate Similarity	0.7222	NPC160666
Intermediate Similarity	0.7209	NPC307963
Intermediate Similarity	0.7202	NPC472031
Intermediate Similarity	0.7202	NPC472066
Intermediate Similarity	0.7202	NPC472067
Intermediate Similarity	0.7195	NPC285558
Intermediate Similarity	0.7188	NPC167860
Intermediate Similarity	0.7188	NPC123976
Intermediate Similarity	0.7169	NPC19872
Intermediate Similarity	0.7167	NPC39092
Intermediate Similarity	0.7143	NPC174672
Intermediate Similarity	0.7143	NPC174758
Intermediate Similarity	0.7117	NPC475070
Intermediate Similarity	0.71	NPC17305
Intermediate Similarity	0.708	NPC208284
Intermediate Similarity	0.7048	NPC26679
Intermediate Similarity	0.7032	NPC267928
Intermediate Similarity	0.7028	NPC176127
Intermediate Similarity	0.7026	NPC310118
Intermediate Similarity	0.7025	NPC171393
Intermediate Similarity	0.7025	NPC295452
Intermediate Similarity	0.7023	NPC472289
Intermediate Similarity	0.7022	NPC287208
Intermediate Similarity	0.7017	NPC180504
Intermediate Similarity	0.7014	NPC329793
Intermediate Similarity	0.7014	NPC121772
Intermediate Similarity	0.7013	NPC193267
Intermediate Similarity	0.7013	NPC213530
Intermediate Similarity	0.7	NPC12100
Remote Similarity	0.6991	NPC185782
Remote Similarity	0.6986	NPC251090
Remote Similarity	0.6986	NPC194967
Remote Similarity	0.6975	NPC101543
Remote Similarity	0.6975	NPC469554
Remote Similarity	0.6958	NPC295228
Remote Similarity	0.6957	NPC274982
Remote Similarity	0.6943	NPC476287
Remote Similarity	0.6927	NPC133140
Remote Similarity	0.6927	NPC195268
Remote Similarity	0.6926	NPC476041
Remote Similarity	0.6926	NPC304926
Remote Similarity	0.692	NPC314954
Remote Similarity	0.692	NPC223427
Remote Similarity	0.6911	NPC472068
Remote Similarity	0.6905	NPC317054
Remote Similarity	0.6895	NPC56271
Remote Similarity	0.6892	NPC476582
Remote Similarity	0.6892	NPC476578
Remote Similarity	0.6892	NPC4071
Remote Similarity	0.6892	NPC287437
Remote Similarity	0.6878	NPC157931
Remote Similarity	0.6878	NPC110151
Remote Similarity	0.6875	NPC211813
Remote Similarity	0.6861	NPC477019
Remote Similarity	0.6858	NPC472111
Remote Similarity	0.6857	NPC316756
Remote Similarity	0.6852	NPC171171
Remote Similarity	0.6844	NPC475774
Remote Similarity	0.6842	NPC476518
Remote Similarity	0.6833	NPC13880
Remote Similarity	0.6828	NPC313189
Remote Similarity	0.6814	NPC264166
Remote Similarity	0.6814	NPC16452
Remote Similarity	0.6814	NPC274291
Remote Similarity	0.6814	NPC47059
Remote Similarity	0.6814	NPC118832
Remote Similarity	0.6814	NPC165349
Remote Similarity	0.6814	NPC329708
Remote Similarity	0.6814	NPC36229
Remote Similarity	0.6814	NPC476581
Remote Similarity	0.6812	NPC113369
Remote Similarity	0.6812	NPC5145
Remote Similarity	0.681	NPC8022
Remote Similarity	0.681	NPC14651
Remote Similarity	0.681	NPC470799
Remote Similarity	0.681	NPC121658
Remote Similarity	0.6809	NPC60621
Remote Similarity	0.6797	NPC266931
Remote Similarity	0.6789	NPC477795
Remote Similarity	0.6789	NPC477796
Remote Similarity	0.6789	NPC477806
Remote Similarity	0.6789	NPC477805
Remote Similarity	0.6786	NPC329747
Remote Similarity	0.6786	NPC234197
Remote Similarity	0.6777	NPC111624
Remote Similarity	0.6773	NPC324149
Remote Similarity	0.6767	NPC470549
Remote Similarity	0.6759	NPC84478
Remote Similarity	0.6759	NPC204717
Remote Similarity	0.6757	NPC242209
Remote Similarity	0.6753	NPC202768
Remote Similarity	0.6753	NPC53069
Remote Similarity	0.6753	NPC296482
Remote Similarity	0.675	NPC115595
Remote Similarity	0.6744	NPC161887
Remote Similarity	0.6742	NPC84853
Remote Similarity	0.6742	NPC198673
Remote Similarity	0.6741	NPC476167
Remote Similarity	0.6739	NPC471304
Remote Similarity	0.6738	NPC170114
Remote Similarity	0.6728	NPC314002
Remote Similarity	0.6723	NPC250178
Remote Similarity	0.6723	NPC292958
Remote Similarity	0.6713	NPC220765
Remote Similarity	0.6712	NPC280638
Remote Similarity	0.6711	NPC470164
Remote Similarity	0.6711	NPC323345
Remote Similarity	0.6708	NPC315822
Remote Similarity	0.6697	NPC99666
Remote Similarity	0.6696	NPC192315
Remote Similarity	0.6696	NPC168911
Remote Similarity	0.6695	NPC472099
Remote Similarity	0.6683	NPC177404
Remote Similarity	0.6682	NPC184964
Remote Similarity	0.6682	NPC284678
Remote Similarity	0.6681	NPC472098
Remote Similarity	0.6681	NPC135549
Remote Similarity	0.6681	NPC31930
Remote Similarity	0.6681	NPC122436
Remote Similarity	0.6667	NPC471614
Remote Similarity	0.6667	NPC257851
Remote Similarity	0.6653	NPC26543
Remote Similarity	0.6652	NPC162530
Remote Similarity	0.6651	NPC476686
Remote Similarity	0.6651	NPC476688
Remote Similarity	0.6651	NPC105758
Remote Similarity	0.6639	NPC471762
Remote Similarity	0.6625	NPC103687
Remote Similarity	0.6625	NPC132631
Remote Similarity	0.6623	NPC200836
Remote Similarity	0.6623	NPC476116
Remote Similarity	0.6623	NPC53144
Remote Similarity	0.6622	NPC239954
Remote Similarity	0.661	NPC467439
Remote Similarity	0.6609	NPC171409
Remote Similarity	0.6609	NPC96405
Remote Similarity	0.6609	NPC202605
Remote Similarity	0.6609	NPC112206
Remote Similarity	0.6609	NPC316981
Remote Similarity	0.6606	NPC134079
Remote Similarity	0.6606	NPC471593
Remote Similarity	0.6604	NPC164664
Remote Similarity	0.6602	NPC74619
Remote Similarity	0.6598	NPC6215
Remote Similarity	0.6598	NPC141053
Remote Similarity	0.6596	NPC62995
Remote Similarity	0.6595	NPC290689
Remote Similarity	0.659	NPC219963
Remote Similarity	0.659	NPC266551
Remote Similarity	0.659	NPC477891
Remote Similarity	0.659	NPC144114
Remote Similarity	0.6582	NPC17565
Remote Similarity	0.6581	NPC471080
Remote Similarity	0.6581	NPC469592
Remote Similarity	0.6581	NPC478074
Remote Similarity	0.658	NPC475910
Remote Similarity	0.6579	NPC295898
Remote Similarity	0.6569	NPC280272
Remote Similarity	0.6565	NPC476121
Remote Similarity	0.6565	NPC476124
Remote Similarity	0.6564	NPC249040
Remote Similarity	0.6559	NPC101350
Remote Similarity	0.6557	NPC278874
Remote Similarity	0.6553	NPC26872
Remote Similarity	0.6552	NPC469589
Remote Similarity	0.6542	NPC208060
Remote Similarity	0.654	NPC96321
Remote Similarity	0.6538	NPC26850
Remote Similarity	0.6538	NPC251160
Remote Similarity	0.6538	NPC264176
Remote Similarity	0.6538	NPC94157
Remote Similarity	0.6525	NPC148183
Remote Similarity	0.6525	NPC152768
Remote Similarity	0.6524	NPC11464
Remote Similarity	0.6522	NPC470500
Remote Similarity	0.652	NPC187558
Remote Similarity	0.6518	NPC235685
Remote Similarity	0.6516	NPC260434
Remote Similarity	0.6512	NPC312872
Remote Similarity	0.6511	NPC271215
Remote Similarity	0.6511	NPC149471
Remote Similarity	0.6504	NPC77555
Remote Similarity	0.6502	NPC66777
Remote Similarity	0.65	NPC20249

Drug Structure

NPD3938 OpenBabel08211704332D 30 33 0 0 0 0 0 0 0 0999 V2000 5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0085 0.6977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0303 0.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6776 -0.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 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 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3904 -1.2044 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 -0.3364 -1.5827 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 -1.7213 -0.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3686 -0.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7431 -0.6691 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 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0158 -1.5317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9669 -1.8407 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.2238 -2.5098 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.3249 -0.5806 0.0000 F 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 0.6581 -1.4781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 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 -4.0377 -1.7396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 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 6 2 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 27 1 0 0 0 0 10 27 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 12 24 1 0 0 0 0 13 17 2 0 0 0 0 13 25 1 0 0 0 0 15 17 1 0 0 0 0 16 29 1 0 0 0 0 17 28 1 0 0 0 0 18 24 2 3 0 0 0 18 26 1 0 0 0 0 19 25 2 0 0 0 0 19 28 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 20 29 1 0 0 0 0 26 28 1 0 0 0 0 26 30 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	405.18
ALogP	1.0262
MLogP	2.67
XLogP	3.733
HDA	5
HBD	1
Rotatable Bonds	9
TPSA	54.68
RO5 Violation	0