NPASS drugs

Drug Information

Drug ID:	NPD6473
Drug Name:	2018682
Molecular Formula:	C26H24F3N3O2
Canonical SMILES:	OC[C@@](c1ncc([nH]1)c1ccc(c(c1)C(F)(F)F)OCc1ccc(cc1)c1ccccc1)(N)C
Standard InCHI:	InChI=1S/C26H24F3N3O2/c1-25(30,16-33)24-31-14-22(32-24)20-11-12-23(21(13-20)26(27,28)29)34-15-17-7-9-19(10-8-17)18-5-3-2-4-6-18/h2-14,33H,15-16,30H2,1H3,(H,31,32)/t25-/m0/s1
Standard InCHIKey:	NQPNQYMFNRJFNX-VWLOTQADSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6473

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	474
0.1-0.2	2663
0.2-0.3	10133
0.3-0.4	6783
0.4-0.5	7932
0.5-0.6	1920
0.6-0.7	881
0.7-0.8	103
0.8-0.85	1
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	0.8063	NPC471603
Intermediate Similarity	0.7768	NPC187145
Intermediate Similarity	0.7696	NPC213530
Intermediate Similarity	0.7696	NPC193267
Intermediate Similarity	0.7655	NPC167860
Intermediate Similarity	0.7655	NPC123976
Intermediate Similarity	0.7613	NPC232727
Intermediate Similarity	0.7544	NPC242923
Intermediate Similarity	0.7511	NPC285558
Intermediate Similarity	0.75	NPC11464
Intermediate Similarity	0.7489	NPC170114
Intermediate Similarity	0.7479	NPC310118
Intermediate Similarity	0.7478	NPC476106
Intermediate Similarity	0.7468	NPC110151
Intermediate Similarity	0.7446	NPC470549
Intermediate Similarity	0.7434	NPC470500
Intermediate Similarity	0.7424	NPC5145
Intermediate Similarity	0.7422	NPC291535
Intermediate Similarity	0.7422	NPC475112
Intermediate Similarity	0.7422	NPC475085
Intermediate Similarity	0.7411	NPC176538
Intermediate Similarity	0.7399	NPC72211
Intermediate Similarity	0.7393	NPC308906
Intermediate Similarity	0.7391	NPC208284
Intermediate Similarity	0.7389	NPC223427
Intermediate Similarity	0.7387	NPC251090
Intermediate Similarity	0.7375	NPC160666
Intermediate Similarity	0.7354	NPC70956
Intermediate Similarity	0.7354	NPC243834
Intermediate Similarity	0.7342	NPC130570
Intermediate Similarity	0.7331	NPC60621
Intermediate Similarity	0.7309	NPC70259
Intermediate Similarity	0.7297	NPC307963
Intermediate Similarity	0.7265	NPC11408
Intermediate Similarity	0.7265	NPC43787
Intermediate Similarity	0.7265	NPC205934
Intermediate Similarity	0.7261	NPC476465
Intermediate Similarity	0.7258	NPC284141
Intermediate Similarity	0.7257	NPC19872
Intermediate Similarity	0.7254	NPC295228
Intermediate Similarity	0.7253	NPC266931
Intermediate Similarity	0.7252	NPC324149
Intermediate Similarity	0.7238	NPC125597
Intermediate Similarity	0.7237	NPC245816
Intermediate Similarity	0.7237	NPC162484
Intermediate Similarity	0.7237	NPC476138
Intermediate Similarity	0.7225	NPC267423
Intermediate Similarity	0.721	NPC26679
Intermediate Similarity	0.7206	NPC217554
Intermediate Similarity	0.7205	NPC475070
Intermediate Similarity	0.7202	NPC469554
Intermediate Similarity	0.7198	NPC113369
Intermediate Similarity	0.7195	NPC30540
Intermediate Similarity	0.7186	NPC475910
Intermediate Similarity	0.7185	NPC473317
Intermediate Similarity	0.7185	NPC477532
Intermediate Similarity	0.7181	NPC121772
Intermediate Similarity	0.7179	NPC469592
Intermediate Similarity	0.7179	NPC471080
Intermediate Similarity	0.7179	NPC476287
Intermediate Similarity	0.7178	NPC473185
Intermediate Similarity	0.7177	NPC171393
Intermediate Similarity	0.7177	NPC295452
Intermediate Similarity	0.7176	NPC63109
Intermediate Similarity	0.7162	NPC76748
Intermediate Similarity	0.7156	NPC13880
Intermediate Similarity	0.7149	NPC477806
Intermediate Similarity	0.7149	NPC314954
Intermediate Similarity	0.7149	NPC477805
Intermediate Similarity	0.7149	NPC477795
Intermediate Similarity	0.7149	NPC477796
Intermediate Similarity	0.7143	NPC132642
Intermediate Similarity	0.7143	NPC477533
Intermediate Similarity	0.7137	NPC48353
Intermediate Similarity	0.713	NPC92111
Intermediate Similarity	0.7119	NPC8022
Intermediate Similarity	0.7119	NPC470799
Intermediate Similarity	0.7117	NPC296527
Intermediate Similarity	0.7108	NPC39092
Intermediate Similarity	0.7101	NPC473179
Intermediate Similarity	0.7098	NPC99666
Intermediate Similarity	0.709	NPC475253
Intermediate Similarity	0.7082	NPC185782
Intermediate Similarity	0.708	NPC242209
Intermediate Similarity	0.7074	NPC476044
Intermediate Similarity	0.7069	NPC193777
Intermediate Similarity	0.7064	NPC316981
Intermediate Similarity	0.7061	NPC101543
Intermediate Similarity	0.7059	NPC469594
Intermediate Similarity	0.7056	NPC101350
Intermediate Similarity	0.7054	NPC122436
Intermediate Similarity	0.7035	NPC131017
Intermediate Similarity	0.7034	NPC478074
Intermediate Similarity	0.7031	NPC329747
Intermediate Similarity	0.7016	NPC235685
Intermediate Similarity	0.7014	NPC84478
Intermediate Similarity	0.7012	NPC316756
Intermediate Similarity	0.7009	NPC174758
Intermediate Similarity	0.7009	NPC209769
Intermediate Similarity	0.7009	NPC201697
Intermediate Similarity	0.7008	NPC472066
Intermediate Similarity	0.7008	NPC472031
Intermediate Similarity	0.7008	NPC252251
Intermediate Similarity	0.7008	NPC472067
Remote Similarity	0.6996	NPC46580
Remote Similarity	0.6996	NPC227908
Remote Similarity	0.6992	NPC94157
Remote Similarity	0.6987	NPC128823
Remote Similarity	0.6983	NPC470930
Remote Similarity	0.698	NPC56271
Remote Similarity	0.6969	NPC91868
Remote Similarity	0.6969	NPC63971
Remote Similarity	0.6966	NPC470931
Remote Similarity	0.6964	NPC180504
Remote Similarity	0.696	NPC477861
Remote Similarity	0.6958	NPC250178
Remote Similarity	0.6951	NPC477531
Remote Similarity	0.6951	NPC260434
Remote Similarity	0.6948	NPC473183
Remote Similarity	0.6942	NPC470501
Remote Similarity	0.694	NPC475774
Remote Similarity	0.6937	NPC284678
Remote Similarity	0.6936	NPC174672
Remote Similarity	0.6935	NPC473184
Remote Similarity	0.6929	NPC86078
Remote Similarity	0.6926	NPC319232
Remote Similarity	0.6926	NPC24370
Remote Similarity	0.692	NPC294620
Remote Similarity	0.692	NPC473180
Remote Similarity	0.6913	NPC476167
Remote Similarity	0.6913	NPC18487
Remote Similarity	0.6912	NPC477633
Remote Similarity	0.6911	NPC209174
Remote Similarity	0.6906	NPC94943
Remote Similarity	0.6901	NPC17305
Remote Similarity	0.6901	NPC470502
Remote Similarity	0.69	NPC267928
Remote Similarity	0.6892	NPC48938
Remote Similarity	0.6886	NPC280638
Remote Similarity	0.6885	NPC471615
Remote Similarity	0.6885	NPC478006
Remote Similarity	0.6875	NPC476041
Remote Similarity	0.6875	NPC304926
Remote Similarity	0.6872	NPC280964
Remote Similarity	0.6872	NPC118121
Remote Similarity	0.6872	NPC114335
Remote Similarity	0.6872	NPC141915
Remote Similarity	0.687	NPC471762
Remote Similarity	0.687	NPC192315
Remote Similarity	0.6865	NPC99891
Remote Similarity	0.6864	NPC469589
Remote Similarity	0.6863	NPC472068
Remote Similarity	0.6862	NPC235076
Remote Similarity	0.6861	NPC190007
Remote Similarity	0.686	NPC314882
Remote Similarity	0.6857	NPC2497
Remote Similarity	0.685	NPC78609
Remote Similarity	0.6849	NPC202605
Remote Similarity	0.6849	NPC112206
Remote Similarity	0.6849	NPC251160
Remote Similarity	0.6846	NPC23614
Remote Similarity	0.6846	NPC258048
Remote Similarity	0.6846	NPC100079
Remote Similarity	0.6846	NPC303658
Remote Similarity	0.6844	NPC470503
Remote Similarity	0.6842	NPC115595
Remote Similarity	0.6838	NPC36229
Remote Similarity	0.6838	NPC16452
Remote Similarity	0.6838	NPC476581
Remote Similarity	0.6835	NPC199667
Remote Similarity	0.6833	NPC274982
Remote Similarity	0.6833	NPC288349
Remote Similarity	0.6831	NPC198503
Remote Similarity	0.683	NPC314002
Remote Similarity	0.683	NPC478009
Remote Similarity	0.683	NPC478010
Remote Similarity	0.6828	NPC77101
Remote Similarity	0.6827	NPC255800
Remote Similarity	0.6827	NPC96584
Remote Similarity	0.6822	NPC82548
Remote Similarity	0.682	NPC74619
Remote Similarity	0.682	NPC150447
Remote Similarity	0.682	NPC282247
Remote Similarity	0.6816	NPC176127
Remote Similarity	0.6816	NPC212535
Remote Similarity	0.681	NPC315957
Remote Similarity	0.681	NPC11017
Remote Similarity	0.6809	NPC472111
Remote Similarity	0.6805	NPC12100
Remote Similarity	0.6803	NPC280272
Remote Similarity	0.68	NPC171171
Remote Similarity	0.6798	NPC133140
Remote Similarity	0.6798	NPC195268
Remote Similarity	0.6793	NPC473181
Remote Similarity	0.6792	NPC315467
Remote Similarity	0.679	NPC174049
Remote Similarity	0.679	NPC150239
Remote Similarity	0.6789	NPC202503
Remote Similarity	0.6786	NPC204717
Remote Similarity	0.6778	NPC296482

Drug Structure

NPD6473 OpenBabel08211710072D 38 41 0 0 1 0 0 0 0 0999 V2000 -0.4713 -1.5282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6308 5.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6308 4.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7648 5.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7648 3.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8988 5.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3007 3.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1667 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1667 4.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0327 2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 1.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4347 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7916 -2.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3007 2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8988 4.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0327 3.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1045 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 -0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3849 -1.1215 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5686 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5686 0.9945 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0686 1.8605 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 -0.0055 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2984 -0.7147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 0.6581 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 -1.2038 -2.8440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 2.9945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1074 -1.3025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4030 0.2798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 -0.6691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2093 -2.7395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 18 2 0 0 0 0 6 18 1 0 0 0 0 7 9 1 0 0 0 0 7 17 2 0 0 0 0 8 10 2 0 0 0 0 8 17 1 0 0 0 0 9 19 2 0 0 0 0 10 19 1 0 0 0 0 11 12 2 0 0 0 0 11 20 1 0 0 0 0 12 23 1 0 0 0 0 13 20 2 0 0 0 0 13 21 1 0 0 0 0 14 22 2 0 0 0 0 14 31 1 0 0 0 0 15 17 1 0 0 0 0 15 34 1 0 0 0 0 16 25 1 0 0 0 0 16 33 1 0 0 0 0 18 19 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 21 26 1 0 0 0 0 22 32 1 0 0 0 0 23 34 1 0 0 0 0 24 25 1 0 0 0 0 24 31 2 0 0 0 0 24 32 1 0 0 0 0 25 1 1 1 0 0 0 25 30 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 30 35 1 0 0 0 0 30 36 1 0 0 0 0 32 37 1 0 0 0 0 33 38 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB008395
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	467.18
ALogP	-0.5088
MLogP	3.44
XLogP	8.555
HDA	4
HBD	3
Rotatable Bonds	14
TPSA	84.16
RO5 Violation	1