NPASS drugs

Drug Information

Drug ID:	NPD5911
Drug Name:
Molecular Formula:	C24H27F3N8O3
Canonical SMILES:	OCCn1nc(c2c1c1nc(ncc1CC2)Nc1cc(ccc1OC(F)(F)F)N1CCN(CC1)C)C(=N)O
Standard InCHI:	InChI=1S/C24H27F3N8O3/c1-33-6-8-34(9-7-33)15-3-5-18(38-24(25,26)27)17(12-15)30-23-29-13-14-2-4-16-20(22(28)37)32-35(10-11-36)21(16)19(14)31-23/h3,5,12-13,36H,2,4,6-11H2,1H3,(H2,28,37)(H,29,30,31)
Standard InCHIKey:	QHLVBNKYJGBCQJ-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5911

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	527
0.1-0.2	4493
0.2-0.3	8724
0.3-0.4	12219
0.4-0.5	2715
0.5-0.6	1695
0.6-0.7	481
0.7-0.8	36
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	0.75	NPC30540
Intermediate Similarity	0.7328	NPC160666
Intermediate Similarity	0.7317	NPC314954
Intermediate Similarity	0.7306	NPC132631
Intermediate Similarity	0.7306	NPC103687
Intermediate Similarity	0.7298	NPC469554
Intermediate Similarity	0.7294	NPC472068
Intermediate Similarity	0.7237	NPC472067
Intermediate Similarity	0.7237	NPC472031
Intermediate Similarity	0.7237	NPC472066
Intermediate Similarity	0.7202	NPC213530
Intermediate Similarity	0.7202	NPC193267
Intermediate Similarity	0.7167	NPC471603
Intermediate Similarity	0.716	NPC101543
Intermediate Similarity	0.7155	NPC5145
Intermediate Similarity	0.7154	NPC130570
Intermediate Similarity	0.7131	NPC180504
Intermediate Similarity	0.7125	NPC242923
Intermediate Similarity	0.7119	NPC476138
Intermediate Similarity	0.7119	NPC245816
Intermediate Similarity	0.7095	NPC26679
Intermediate Similarity	0.7078	NPC8022
Intermediate Similarity	0.7078	NPC477110
Intermediate Similarity	0.7078	NPC470799
Intermediate Similarity	0.7077	NPC56271
Intermediate Similarity	0.7075	NPC295228
Intermediate Similarity	0.7071	NPC477111
Intermediate Similarity	0.707	NPC171393
Intermediate Similarity	0.707	NPC295452
Intermediate Similarity	0.7064	NPC176538
Intermediate Similarity	0.7064	NPC19872
Intermediate Similarity	0.7043	NPC316756
Intermediate Similarity	0.7017	NPC475070
Intermediate Similarity	0.7012	NPC167860
Intermediate Similarity	0.7012	NPC123976
Intermediate Similarity	0.7004	NPC39092
Remote Similarity	0.6992	NPC250178
Remote Similarity	0.6975	NPC475774
Remote Similarity	0.6971	NPC185782
Remote Similarity	0.6936	NPC267928
Remote Similarity	0.6929	NPC476465
Remote Similarity	0.6917	NPC477113
Remote Similarity	0.6911	NPC476041
Remote Similarity	0.6911	NPC304926
Remote Similarity	0.6904	NPC223427
Remote Similarity	0.6897	NPC471891
Remote Similarity	0.6895	NPC132642
Remote Similarity	0.6875	NPC165349
Remote Similarity	0.6875	NPC264166
Remote Similarity	0.6875	NPC47059
Remote Similarity	0.6875	NPC329708
Remote Similarity	0.6875	NPC274291
Remote Similarity	0.6875	NPC118832
Remote Similarity	0.6857	NPC476287
Remote Similarity	0.6855	NPC308906
Remote Similarity	0.6853	NPC472289
Remote Similarity	0.6844	NPC208284
Remote Similarity	0.6822	NPC251090
Remote Similarity	0.682	NPC232727
Remote Similarity	0.6812	NPC219963
Remote Similarity	0.6812	NPC161887
Remote Similarity	0.6807	NPC476167
Remote Similarity	0.6805	NPC470500
Remote Similarity	0.68	NPC310118
Remote Similarity	0.6798	NPC110151
Remote Similarity	0.6798	NPC6215
Remote Similarity	0.679	NPC82548
Remote Similarity	0.679	NPC287208
Remote Similarity	0.6789	NPC469592
Remote Similarity	0.6789	NPC471080
Remote Similarity	0.6784	NPC476451
Remote Similarity	0.6782	NPC477795
Remote Similarity	0.6782	NPC477805
Remote Similarity	0.6782	NPC477796
Remote Similarity	0.6782	NPC477806
Remote Similarity	0.6778	NPC315957
Remote Similarity	0.6777	NPC472111
Remote Similarity	0.6765	NPC192315
Remote Similarity	0.6737	NPC307963
Remote Similarity	0.6736	NPC285558
Remote Similarity	0.6729	NPC74619
Remote Similarity	0.6719	NPC21461
Remote Similarity	0.6717	NPC26543
Remote Similarity	0.6705	NPC24802
Remote Similarity	0.6705	NPC81175
Remote Similarity	0.6694	NPC469589
Remote Similarity	0.6681	NPC194967
Remote Similarity	0.668	NPC94157
Remote Similarity	0.668	NPC469594
Remote Similarity	0.6667	NPC60621
Remote Similarity	0.6667	NPC226202
Remote Similarity	0.6667	NPC477861
Remote Similarity	0.6667	NPC187145
Remote Similarity	0.6667	NPC266551
Remote Similarity	0.6654	NPC53534
Remote Similarity	0.6653	NPC266931
Remote Similarity	0.6653	NPC292958
Remote Similarity	0.6653	NPC92111
Remote Similarity	0.664	NPC280272
Remote Similarity	0.6639	NPC249040
Remote Similarity	0.6639	NPC121772
Remote Similarity	0.663	NPC152620
Remote Similarity	0.6626	NPC174672
Remote Similarity	0.6624	NPC324149
Remote Similarity	0.661	NPC76748
Remote Similarity	0.6603	NPC471614
Remote Similarity	0.6602	NPC141053
Remote Similarity	0.6602	NPC473185
Remote Similarity	0.6602	NPC107160
Remote Similarity	0.6599	NPC113369
Remote Similarity	0.6598	NPC128823
Remote Similarity	0.6598	NPC18487
Remote Similarity	0.6585	NPC475910
Remote Similarity	0.6584	NPC470678
Remote Similarity	0.6575	NPC216612
Remote Similarity	0.657	NPC329793
Remote Similarity	0.6568	NPC296527
Remote Similarity	0.6565	NPC41679
Remote Similarity	0.6559	NPC174758
Remote Similarity	0.6553	NPC473312
Remote Similarity	0.655	NPC115595
Remote Similarity	0.6544	NPC150447
Remote Similarity	0.6538	NPC284678
Remote Similarity	0.6529	NPC287437
Remote Similarity	0.6527	NPC84853
Remote Similarity	0.6523	NPC125597
Remote Similarity	0.652	NPC478074
Remote Similarity	0.652	NPC162530
Remote Similarity	0.6516	NPC211813
Remote Similarity	0.6511	NPC20249
Remote Similarity	0.6508	NPC469727
Remote Similarity	0.6504	NPC472434
Remote Similarity	0.65	NPC280638
Remote Similarity	0.6498	NPC110741
Remote Similarity	0.6496	NPC48938
Remote Similarity	0.649	NPC103388
Remote Similarity	0.6489	NPC477549
Remote Similarity	0.6485	NPC99666
Remote Similarity	0.6482	NPC173080
Remote Similarity	0.648	NPC202605
Remote Similarity	0.648	NPC112206
Remote Similarity	0.6473	NPC472193
Remote Similarity	0.6473	NPC157931
Remote Similarity	0.6471	NPC471593
Remote Similarity	0.6471	NPC473317
Remote Similarity	0.6469	NPC477633
Remote Similarity	0.6466	NPC11464
Remote Similarity	0.6466	NPC142385
Remote Similarity	0.6462	NPC477112
Remote Similarity	0.6462	NPC260434
Remote Similarity	0.6461	NPC476578
Remote Similarity	0.6461	NPC187558
Remote Similarity	0.6461	NPC4071
Remote Similarity	0.6461	NPC476582
Remote Similarity	0.6457	NPC17565
Remote Similarity	0.6454	NPC282247
Remote Similarity	0.6447	NPC63109
Remote Similarity	0.6442	NPC208522
Remote Similarity	0.6437	NPC470164
Remote Similarity	0.6437	NPC323345
Remote Similarity	0.6435	NPC121658
Remote Similarity	0.6435	NPC14651
Remote Similarity	0.6431	NPC472099
Remote Similarity	0.6426	NPC476116
Remote Similarity	0.6423	NPC478006
Remote Similarity	0.642	NPC65277
Remote Similarity	0.642	NPC239954
Remote Similarity	0.6414	NPC316981
Remote Similarity	0.6414	NPC171171
Remote Similarity	0.6411	NPC313189
Remote Similarity	0.6409	NPC257851
Remote Similarity	0.6409	NPC323244
Remote Similarity	0.6403	NPC62995
Remote Similarity	0.6403	NPC251936
Remote Similarity	0.6403	NPC476161
Remote Similarity	0.6403	NPC274982
Remote Similarity	0.6403	NPC315467
Remote Similarity	0.6403	NPC170114
Remote Similarity	0.6402	NPC473183
Remote Similarity	0.6397	NPC476581
Remote Similarity	0.6397	NPC36229
Remote Similarity	0.6397	NPC314882
Remote Similarity	0.6397	NPC16452
Remote Similarity	0.6392	NPC473179
Remote Similarity	0.6391	NPC99891
Remote Similarity	0.6391	NPC148889
Remote Similarity	0.6391	NPC476518
Remote Similarity	0.639	NPC198673
Remote Similarity	0.6387	NPC258048
Remote Similarity	0.6387	NPC254762
Remote Similarity	0.6385	NPC253580
Remote Similarity	0.6383	NPC144114
Remote Similarity	0.6383	NPC477891
Remote Similarity	0.6383	NPC118776
Remote Similarity	0.6381	NPC470501
Remote Similarity	0.638	NPC478009
Remote Similarity	0.638	NPC478010
Remote Similarity	0.6379	NPC77555
Remote Similarity	0.6379	NPC208751
Remote Similarity	0.6374	NPC49547

Drug Structure

NPD5911 OpenBabel08211708292D 42 46 0 0 0 0 0 0 0 0999 V2000 -9.7342 -0.5219 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 -6.2701 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 -5.4041 2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8682 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0021 -0.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0021 1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1361 -0.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 -0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3601 -1.6942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4041 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9400 2.9781 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 -6.2701 1.4781 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 -4.5380 1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5380 2.4781 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 1.4013 0.8090 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 2.3794 1.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8060 1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6720 3.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1720 4.8442 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6720 3.9781 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8060 4.4781 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0485 0.2738 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8060 2.4781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6720 0.9781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9400 0.9781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9945 -0.1045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.8682 -0.0219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1361 0.9781 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 0.6180 -1.9021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6884 1.9680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6720 2.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0267 0.4817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6720 -0.0219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9271 -2.8532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6666 2.1759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 4 1 0 0 0 0 2 14 1 0 0 0 0 3 5 2 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 5 18 1 0 0 0 0 6 8 1 0 0 0 0 6 33 1 0 0 0 0 7 9 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 12 15 2 0 0 0 0 12 17 1 0 0 0 0 13 14 2 0 0 0 0 13 29 1 0 0 0 0 14 19 1 0 0 0 0 15 34 1 0 0 0 0 16 20 1 0 0 0 0 16 21 2 0 0 0 0 17 18 2 0 0 0 0 17 30 1 0 0 0 0 18 38 1 0 0 0 0 19 21 1 0 0 0 0 19 31 2 0 0 0 0 20 22 1 0 0 0 0 20 32 2 0 0 0 0 21 35 1 0 0 0 0 22 28 2 0 0 0 0 22 37 1 0 0 0 0 23 29 2 0 0 0 0 23 30 1 0 0 0 0 23 31 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 38 1 0 0 0 0 28 39 1 0 0 0 0 30 40 1 0 0 0 0 32 35 1 0 0 0 0 36 41 1 0 0 0 0 37 42 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002174
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	49792852
ChEBI
CAS Number

Drug Properties

Molecular Weight	532.22
ALogP	1.4585
MLogP	2.56
XLogP	2.047
HDA	10
HBD	4
Rotatable Bonds	14
TPSA	135.65
RO5 Violation	0