NPASS drugs

Drug Information

Drug ID:	NPD4882
Drug Name:
Molecular Formula:	C22H19F3N4O3
Canonical SMILES:	Fc1ccc(c(c1)F)n1cc(C(=O)O)c(=O)c2c1nc(N1CC3CCC1CN3)c(c2C)F
Standard InCHI:	InChI=1S/C22H19F3N4O3/c1-10-17-19(30)14(22(31)32)9-29(16-5-2-11(23)6-15(16)24)20(17)27-21(18(10)25)28-8-12-3-4-13(28)7-26-12/h2,5-6,9,12-13,26H,3-4,7-8H2,1H3,(H,31,32)
Standard InCHIKey:	SLKUQGFJSJAACW-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4882

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	272
0.1-0.2	1915
0.2-0.3	10153
0.3-0.4	13262
0.4-0.5	2722
0.5-0.6	2053
0.6-0.7	501
0.7-0.8	11
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	0.8263	NPC285923
Intermediate Similarity	0.7282	NPC202812
Intermediate Similarity	0.7245	NPC318183
Intermediate Similarity	0.7202	NPC147983
Intermediate Similarity	0.7202	NPC177996
Intermediate Similarity	0.7157	NPC292265
Intermediate Similarity	0.7143	NPC153980
Intermediate Similarity	0.7143	NPC6865
Intermediate Similarity	0.7097	NPC72956
Intermediate Similarity	0.7023	NPC471191
Intermediate Similarity	0.7014	NPC52557
Intermediate Similarity	0.7	NPC472116
Remote Similarity	0.6986	NPC471194
Remote Similarity	0.6986	NPC471193
Remote Similarity	0.6968	NPC471192
Remote Similarity	0.6919	NPC245916
Remote Similarity	0.6912	NPC471155
Remote Similarity	0.6881	NPC270241
Remote Similarity	0.6875	NPC175474
Remote Similarity	0.6866	NPC225400
Remote Similarity	0.6835	NPC243850
Remote Similarity	0.6835	NPC470786
Remote Similarity	0.6835	NPC472538
Remote Similarity	0.6822	NPC106118
Remote Similarity	0.6792	NPC19692
Remote Similarity	0.6792	NPC220151
Remote Similarity	0.6791	NPC81654
Remote Similarity	0.6791	NPC79129
Remote Similarity	0.6791	NPC249150
Remote Similarity	0.6791	NPC49196
Remote Similarity	0.6791	NPC195461
Remote Similarity	0.6791	NPC313985
Remote Similarity	0.6779	NPC17273
Remote Similarity	0.6779	NPC135601
Remote Similarity	0.6779	NPC141612
Remote Similarity	0.6776	NPC50503
Remote Similarity	0.6763	NPC21429
Remote Similarity	0.6762	NPC472112
Remote Similarity	0.6759	NPC471944
Remote Similarity	0.6714	NPC196251
Remote Similarity	0.6714	NPC111602
Remote Similarity	0.6714	NPC102338
Remote Similarity	0.6714	NPC63199
Remote Similarity	0.6683	NPC14849
Remote Similarity	0.6682	NPC472293
Remote Similarity	0.6681	NPC116622
Remote Similarity	0.6667	NPC269886
Remote Similarity	0.6667	NPC247735
Remote Similarity	0.6667	NPC472295
Remote Similarity	0.6667	NPC472210
Remote Similarity	0.6667	NPC81802
Remote Similarity	0.6667	NPC472323
Remote Similarity	0.6651	NPC476341
Remote Similarity	0.665	NPC219336
Remote Similarity	0.6638	NPC220851
Remote Similarity	0.6636	NPC199851
Remote Similarity	0.6636	NPC254240
Remote Similarity	0.6636	NPC312870
Remote Similarity	0.6636	NPC294909
Remote Similarity	0.6636	NPC128265
Remote Similarity	0.662	NPC472292
Remote Similarity	0.662	NPC472113
Remote Similarity	0.6618	NPC15840
Remote Similarity	0.6603	NPC258480
Remote Similarity	0.6603	NPC203635
Remote Similarity	0.6602	NPC217372
Remote Similarity	0.6602	NPC183662
Remote Similarity	0.6602	NPC15573
Remote Similarity	0.6591	NPC473376
Remote Similarity	0.6591	NPC314648
Remote Similarity	0.659	NPC472296
Remote Similarity	0.659	NPC472297
Remote Similarity	0.6585	NPC328611
Remote Similarity	0.6574	NPC471199
Remote Similarity	0.657	NPC147298
Remote Similarity	0.657	NPC131450
Remote Similarity	0.657	NPC182057
Remote Similarity	0.6558	NPC289299
Remote Similarity	0.6558	NPC57994
Remote Similarity	0.6555	NPC243058
Remote Similarity	0.6555	NPC143533
Remote Similarity	0.6545	NPC295548
Remote Similarity	0.6542	NPC216550
Remote Similarity	0.654	NPC478077
Remote Similarity	0.6537	NPC229893
Remote Similarity	0.6535	NPC471130
Remote Similarity	0.6532	NPC74619
Remote Similarity	0.6528	NPC472540
Remote Similarity	0.6528	NPC472539
Remote Similarity	0.6528	NPC470787
Remote Similarity	0.6526	NPC314333
Remote Similarity	0.6502	NPC285192
Remote Similarity	0.6498	NPC472541
Remote Similarity	0.6498	NPC472542
Remote Similarity	0.6493	NPC79062
Remote Similarity	0.6493	NPC472107
Remote Similarity	0.6491	NPC471197
Remote Similarity	0.6486	NPC472065
Remote Similarity	0.6486	NPC472064
Remote Similarity	0.6482	NPC84317
Remote Similarity	0.6473	NPC471743
Remote Similarity	0.6473	NPC472070
Remote Similarity	0.6468	NPC248782
Remote Similarity	0.6468	NPC474916
Remote Similarity	0.6468	NPC27904
Remote Similarity	0.6463	NPC248601
Remote Similarity	0.6463	NPC471198
Remote Similarity	0.6462	NPC66210
Remote Similarity	0.6462	NPC90415
Remote Similarity	0.6459	NPC469896
Remote Similarity	0.6457	NPC314297
Remote Similarity	0.6457	NPC315545
Remote Similarity	0.6456	NPC472123
Remote Similarity	0.6455	NPC98864
Remote Similarity	0.6453	NPC157931
Remote Similarity	0.6452	NPC79356
Remote Similarity	0.6452	NPC102592
Remote Similarity	0.6445	NPC467063
Remote Similarity	0.6442	NPC326575
Remote Similarity	0.6442	NPC219848
Remote Similarity	0.6439	NPC472118
Remote Similarity	0.6436	NPC88970
Remote Similarity	0.6432	NPC54744
Remote Similarity	0.6429	NPC71238
Remote Similarity	0.6429	NPC116555
Remote Similarity	0.6426	NPC471762
Remote Similarity	0.6425	NPC472062
Remote Similarity	0.6425	NPC472063
Remote Similarity	0.6425	NPC248862
Remote Similarity	0.6425	NPC472069
Remote Similarity	0.6422	NPC141454
Remote Similarity	0.6419	NPC469727
Remote Similarity	0.6418	NPC154478
Remote Similarity	0.6416	NPC54981
Remote Similarity	0.6415	NPC133003
Remote Similarity	0.6414	NPC89987
Remote Similarity	0.6413	NPC313345
Remote Similarity	0.6413	NPC315638
Remote Similarity	0.6413	NPC314855
Remote Similarity	0.6413	NPC313796
Remote Similarity	0.6411	NPC256268
Remote Similarity	0.6407	NPC272174
Remote Similarity	0.6404	NPC21174
Remote Similarity	0.6404	NPC138293
Remote Similarity	0.6404	NPC113056
Remote Similarity	0.6404	NPC271797
Remote Similarity	0.6402	NPC477549
Remote Similarity	0.6398	NPC472110
Remote Similarity	0.6398	NPC472109
Remote Similarity	0.6394	NPC475607
Remote Similarity	0.6394	NPC476419
Remote Similarity	0.6394	NPC267885
Remote Similarity	0.6389	NPC55493
Remote Similarity	0.6385	NPC235684
Remote Similarity	0.6382	NPC251391
Remote Similarity	0.6381	NPC88110
Remote Similarity	0.6376	NPC476114
Remote Similarity	0.6372	NPC314834
Remote Similarity	0.6372	NPC324091
Remote Similarity	0.6372	NPC329858
Remote Similarity	0.6368	NPC472119
Remote Similarity	0.6364	NPC103361
Remote Similarity	0.6364	NPC241024
Remote Similarity	0.6364	NPC474081
Remote Similarity	0.6364	NPC284338
Remote Similarity	0.6364	NPC52254
Remote Similarity	0.6359	NPC45850
Remote Similarity	0.6355	NPC473815
Remote Similarity	0.6355	NPC278434
Remote Similarity	0.6351	NPC328596
Remote Similarity	0.6351	NPC113626
Remote Similarity	0.6351	NPC328318
Remote Similarity	0.6351	NPC57398
Remote Similarity	0.635	NPC209362
Remote Similarity	0.6347	NPC473814
Remote Similarity	0.6347	NPC78767
Remote Similarity	0.6346	NPC475594
Remote Similarity	0.6346	NPC149155
Remote Similarity	0.6346	NPC203468
Remote Similarity	0.6346	NPC110500
Remote Similarity	0.6345	NPC105811
Remote Similarity	0.6343	NPC472097
Remote Similarity	0.6338	NPC316141
Remote Similarity	0.6337	NPC295452
Remote Similarity	0.6337	NPC171393
Remote Similarity	0.6336	NPC472099
Remote Similarity	0.6333	NPC474041
Remote Similarity	0.6333	NPC55772
Remote Similarity	0.6333	NPC248041
Remote Similarity	0.6333	NPC126709
Remote Similarity	0.6332	NPC117032
Remote Similarity	0.633	NPC93390
Remote Similarity	0.6327	NPC469734
Remote Similarity	0.6327	NPC467188
Remote Similarity	0.6326	NPC321708
Remote Similarity	0.6325	NPC64216
Remote Similarity	0.6323	NPC165599
Remote Similarity	0.6321	NPC139291
Remote Similarity	0.6321	NPC472104
Remote Similarity	0.6321	NPC2823

Drug Structure

NPD4882 OpenBabel08211706322D 34 38 0 0 1 0 0 0 0 0999 V2000 -2.8347 0.5719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6653 -0.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1653 4.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1653 4.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6653 -0.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6653 -2.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2203 2.4740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1653 2.3039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3347 -2.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8347 0.5719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1653 -1.1602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6653 3.1699 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3347 3.1699 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3347 -2.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6653 -2.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1653 -1.1602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3347 -0.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3347 1.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8347 -1.1602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3347 -0.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3347 1.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8347 -2.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1653 -1.1602 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1653 -2.8922 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8347 2.3039 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1104 2.4740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1653 0.5719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1653 2.3039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1653 -1.1602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8347 -1.1602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3347 -3.7583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8347 -2.8922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5443 1.5731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3347 -3.7583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 5 2 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 5 16 1 0 0 0 0 6 11 2 0 0 0 0 6 15 1 0 0 0 0 7 13 1 0 0 0 0 7 26 1 0 0 0 0 8 12 1 0 0 0 0 8 28 1 0 0 0 0 9 14 2 0 0 0 0 9 29 1 0 0 0 0 10 17 2 0 0 0 0 10 18 1 0 0 0 0 11 23 1 0 0 0 0 12 26 1 0 0 0 0 13 28 1 0 0 0 0 14 19 1 0 0 0 0 14 22 1 0 0 0 0 15 16 2 0 0 0 0 15 24 1 0 0 0 0 16 29 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 18 25 1 0 0 0 0 19 30 2 0 0 0 0 20 27 2 0 0 0 0 20 29 1 0 0 0 0 21 27 1 0 0 0 0 21 28 1 0 0 0 0 22 31 2 0 0 0 0 22 32 1 0 0 0 0 26 33 1 0 0 0 0 32 34 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB007164
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	3071731
ChEBI
CAS Number

Drug Properties

Molecular Weight	444.14
ALogP	0.2811
MLogP	2.78
XLogP	3.991
HDA	7
HBD	2
Rotatable Bonds	8
TPSA	85.77
RO5 Violation	0