NPASS drugs

Drug Information

Drug ID:	NPD6464
Drug Name:	HPP-607
Molecular Formula:	C26H23F3N8O
Canonical SMILES:	OC(=Nc1ccc2c(c1)n[nH]c2)c1cc2[nH]c(=Nc3ccccc3C(F)(F)F)[nH]c2cc1N1CCNCC1
Standard InCHI:	InChI=1S/C26H23F3N8O/c27-26(28,29)18-3-1-2-4-19(18)33-25-34-21-12-17(23(13-22(21)35-25)37-9-7-30-8-10-37)24(38)32-16-6-5-15-14-31-36-20(15)11-16/h1-6,11-14,30H,7-10H2,(H,31,36)(H,32,38)(H2,33,34,35)
Standard InCHIKey:	AISDZXDUJKGHKF-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6464

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	648
0.1-0.2	8376
0.2-0.3	12651
0.3-0.4	5209
0.4-0.5	2239
0.5-0.6	1500
0.6-0.7	267
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	0.6867	NPC130570
Remote Similarity	0.6854	NPC15102
Remote Similarity	0.6835	NPC195314
Remote Similarity	0.6639	NPC180504
Remote Similarity	0.6637	NPC475070
Remote Similarity	0.6623	NPC282247
Remote Similarity	0.6609	NPC476041
Remote Similarity	0.6609	NPC304926
Remote Similarity	0.6585	NPC39092
Remote Similarity	0.658	NPC471603
Remote Similarity	0.6579	NPC473362
Remote Similarity	0.6579	NPC166492
Remote Similarity	0.6577	NPC472193
Remote Similarity	0.6557	NPC471579
Remote Similarity	0.6555	NPC98371
Remote Similarity	0.6555	NPC313884
Remote Similarity	0.655	NPC314957
Remote Similarity	0.6522	NPC131718
Remote Similarity	0.6516	NPC324149
Remote Similarity	0.65	NPC95783
Remote Similarity	0.6498	NPC472294
Remote Similarity	0.6495	NPC59269
Remote Similarity	0.646	NPC23420
Remote Similarity	0.646	NPC106771
Remote Similarity	0.646	NPC205254
Remote Similarity	0.646	NPC303820
Remote Similarity	0.6459	NPC476118
Remote Similarity	0.6453	NPC288445
Remote Similarity	0.6452	NPC295452
Remote Similarity	0.6452	NPC171393
Remote Similarity	0.6452	NPC48938
Remote Similarity	0.645	NPC476116
Remote Similarity	0.6444	NPC265576
Remote Similarity	0.6438	NPC294620
Remote Similarity	0.6432	NPC52909
Remote Similarity	0.6432	NPC313791
Remote Similarity	0.6432	NPC475935
Remote Similarity	0.6432	NPC94211
Remote Similarity	0.6429	NPC242209
Remote Similarity	0.6422	NPC475422
Remote Similarity	0.6422	NPC5145
Remote Similarity	0.6407	NPC87755
Remote Similarity	0.6394	NPC92796
Remote Similarity	0.6394	NPC135141
Remote Similarity	0.6383	NPC250835
Remote Similarity	0.6381	NPC102423
Remote Similarity	0.638	NPC472289
Remote Similarity	0.6368	NPC317430
Remote Similarity	0.6364	NPC6215
Remote Similarity	0.6322	NPC103687
Remote Similarity	0.6322	NPC132631
Remote Similarity	0.6321	NPC49217
Remote Similarity	0.6318	NPC272174
Remote Similarity	0.6311	NPC477175
Remote Similarity	0.6311	NPC326363
Remote Similarity	0.6311	NPC470730
Remote Similarity	0.6303	NPC473310
Remote Similarity	0.6303	NPC317105
Remote Similarity	0.63	NPC131887
Remote Similarity	0.6295	NPC99666
Remote Similarity	0.6291	NPC63751
Remote Similarity	0.6287	NPC183407
Remote Similarity	0.6286	NPC475859
Remote Similarity	0.6286	NPC475969
Remote Similarity	0.6283	NPC194967
Remote Similarity	0.6271	NPC477610
Remote Similarity	0.627	NPC156003
Remote Similarity	0.6266	NPC162748
Remote Similarity	0.6266	NPC476465
Remote Similarity	0.6261	NPC477114
Remote Similarity	0.626	NPC165743
Remote Similarity	0.6256	NPC77555
Remote Similarity	0.6256	NPC477891
Remote Similarity	0.6256	NPC470203
Remote Similarity	0.625	NPC475288
Remote Similarity	0.625	NPC477113
Remote Similarity	0.6245	NPC470729
Remote Similarity	0.6245	NPC477176
Remote Similarity	0.624	NPC477861
Remote Similarity	0.6238	NPC230869
Remote Similarity	0.6227	NPC19679
Remote Similarity	0.6224	NPC474896
Remote Similarity	0.6224	NPC471506
Remote Similarity	0.622	NPC474877
Remote Similarity	0.622	NPC477177
Remote Similarity	0.622	NPC476451
Remote Similarity	0.6218	NPC477110
Remote Similarity	0.6216	NPC63109
Remote Similarity	0.6216	NPC171171
Remote Similarity	0.621	NPC325976
Remote Similarity	0.621	NPC16659
Remote Similarity	0.6209	NPC470204
Remote Similarity	0.6208	NPC213530
Remote Similarity	0.6208	NPC193267
Remote Similarity	0.6207	NPC470500
Remote Similarity	0.6207	NPC470505
Remote Similarity	0.6204	NPC477607
Remote Similarity	0.6204	NPC314954
Remote Similarity	0.6204	NPC472123
Remote Similarity	0.6204	NPC477608
Remote Similarity	0.6204	NPC208060
Remote Similarity	0.6203	NPC31700
Remote Similarity	0.6198	NPC31097
Remote Similarity	0.6197	NPC477111
Remote Similarity	0.6192	NPC478006
Remote Similarity	0.619	NPC193761
Remote Similarity	0.6188	NPC46580
Remote Similarity	0.6186	NPC194411
Remote Similarity	0.6186	NPC164664
Remote Similarity	0.6184	NPC232130
Remote Similarity	0.6182	NPC314394
Remote Similarity	0.6182	NPC233936
Remote Similarity	0.6179	NPC69843
Remote Similarity	0.6175	NPC329688
Remote Similarity	0.6175	NPC189812
Remote Similarity	0.6174	NPC249040
Remote Similarity	0.6173	NPC229893
Remote Similarity	0.6171	NPC473189
Remote Similarity	0.6169	NPC63279
Remote Similarity	0.6167	NPC133366
Remote Similarity	0.6167	NPC477609
Remote Similarity	0.6164	NPC265710
Remote Similarity	0.6164	NPC215795
Remote Similarity	0.6164	NPC176199
Remote Similarity	0.6163	NPC470126
Remote Similarity	0.6163	NPC476492
Remote Similarity	0.6161	NPC321708
Remote Similarity	0.6157	NPC216221
Remote Similarity	0.6154	NPC220765
Remote Similarity	0.6151	NPC478009
Remote Similarity	0.6151	NPC251936
Remote Similarity	0.6151	NPC478010
Remote Similarity	0.6151	NPC472027
Remote Similarity	0.615	NPC477166
Remote Similarity	0.615	NPC304187
Remote Similarity	0.6145	NPC297642
Remote Similarity	0.6144	NPC126066
Remote Similarity	0.6143	NPC474707
Remote Similarity	0.6143	NPC141353
Remote Similarity	0.6138	NPC253580
Remote Similarity	0.6137	NPC473376
Remote Similarity	0.6135	NPC41679
Remote Similarity	0.6134	NPC475602
Remote Similarity	0.6134	NPC473757
Remote Similarity	0.613	NPC74619
Remote Similarity	0.6129	NPC314603
Remote Similarity	0.6126	NPC284678
Remote Similarity	0.6126	NPC204717
Remote Similarity	0.6125	NPC477715
Remote Similarity	0.6124	NPC469763
Remote Similarity	0.6124	NPC469765
Remote Similarity	0.6124	NPC25008
Remote Similarity	0.6124	NPC469786
Remote Similarity	0.6124	NPC73952
Remote Similarity	0.6124	NPC259644
Remote Similarity	0.6124	NPC469760
Remote Similarity	0.6123	NPC474177
Remote Similarity	0.6122	NPC2497
Remote Similarity	0.6121	NPC476073
Remote Similarity	0.6119	NPC184964
Remote Similarity	0.6119	NPC96890
Remote Similarity	0.6118	NPC208284
Remote Similarity	0.6118	NPC72956
Remote Similarity	0.6118	NPC320968
Remote Similarity	0.6116	NPC317030
Remote Similarity	0.6116	NPC77022
Remote Similarity	0.6116	NPC204565
Remote Similarity	0.6114	NPC229332
Remote Similarity	0.6101	NPC275305
Remote Similarity	0.6101	NPC37423
Remote Similarity	0.61	NPC477714
Remote Similarity	0.6099	NPC188387
Remote Similarity	0.6099	NPC163421
Remote Similarity	0.6099	NPC314002
Remote Similarity	0.6096	NPC184225
Remote Similarity	0.6096	NPC28945
Remote Similarity	0.6095	NPC80597
Remote Similarity	0.6095	NPC212376
Remote Similarity	0.6095	NPC211572
Remote Similarity	0.6095	NPC75540
Remote Similarity	0.6095	NPC70922
Remote Similarity	0.6093	NPC160105
Remote Similarity	0.6093	NPC474561
Remote Similarity	0.6093	NPC49954
Remote Similarity	0.6092	NPC75634
Remote Similarity	0.6092	NPC6865
Remote Similarity	0.6092	NPC153980
Remote Similarity	0.6092	NPC193370
Remote Similarity	0.6091	NPC473317
Remote Similarity	0.6089	NPC213629
Remote Similarity	0.6089	NPC65215
Remote Similarity	0.6089	NPC173028
Remote Similarity	0.6087	NPC192315
Remote Similarity	0.6087	NPC81175
Remote Similarity	0.6083	NPC476686
Remote Similarity	0.6083	NPC476688
Remote Similarity	0.6083	NPC105758
Remote Similarity	0.6082	NPC476818
Remote Similarity	0.6079	NPC477167
Remote Similarity	0.6079	NPC473342

Drug Structure

NPD6464 OpenBabel08211710072D 43 48 0 0 0 0 0 0 0 0999 V2000 -3.0878 4.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0878 4.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5878 3.9230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 3.9230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 4.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2812 3.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 4.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 2.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 1.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 3.1910 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 0.9511 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0878 3.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0878 3.0570 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 0.9511 1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 2.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 2.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 1.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 2.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5878 2.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5878 1.1910 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7218 1.6910 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.5878 2.1910 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2812 4.1910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -0.8090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 0.1910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 2.1910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.3820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 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 3.5491 3.1910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 1.6910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1472 4.6910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 -0.8090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 0.4309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 3.9511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2812 1.1910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 18 2 0 0 0 0 4 19 2 0 0 0 0 5 6 2 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 9 37 1 0 0 0 0 10 37 1 0 0 0 0 11 16 2 0 0 0 0 11 20 1 0 0 0 0 12 17 2 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 2 0 0 0 0 14 15 2 0 0 0 0 14 31 1 0 0 0 0 15 20 1 0 0 0 0 16 32 1 0 0 0 0 17 23 1 0 0 0 0 17 24 1 0 0 0 0 18 19 1 0 0 0 0 18 26 1 0 0 0 0 19 33 1 0 0 0 0 20 36 2 0 0 0 0 21 22 2 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 23 37 1 0 0 0 0 24 32 2 3 0 0 0 24 38 1 0 0 0 0 25 33 2 3 0 0 0 25 34 1 0 0 0 0 25 35 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 39 1 0 0 0 0 31 36 1 0 0 0 0 31 40 1 0 0 0 0 34 41 1 0 0 0 0 35 42 1 0 0 0 0 38 43 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB012486
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	520.19
ALogP	-0.2342
MLogP	3
XLogP	5.967
HDA	9
HBD	5
Rotatable Bonds	9
TPSA	112.96
RO5 Violation	1