NPASS drugs

Drug Information

Drug ID:	NPD3284
Drug Name:	Fevipiprant
Molecular Formula:	C19H17F3N2O4S
Canonical SMILES:	OC(=O)Cc1c(C)n(c2c1cccn2)Cc1ccc(cc1C(F)(F)F)S(=O)(=O)C
Standard InCHI:	InChI=1S/C19H17F3N2O4S/c1-11-15(9-17(25)26)14-4-3-7-23-18(14)24(11)10-12-5-6-13(29(2,27)28)8-16(12)19(20,21)22/h3-8H,9-10H2,1-2H3,(H,25,26)
Standard InCHIKey:	GFPPXZDRVCSVNR-UHFFFAOYSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3284

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	327
0.1-0.2	2854
0.2-0.3	12691
0.3-0.4	10944
0.4-0.5	1969
0.5-0.6	1861
0.6-0.7	242
0.7-0.8	2
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	0.7327	NPC469308
Intermediate Similarity	0.7137	NPC116622
Remote Similarity	0.6909	NPC272483
Remote Similarity	0.6777	NPC317054
Remote Similarity	0.6761	NPC248462
Remote Similarity	0.6728	NPC62749
Remote Similarity	0.6714	NPC111275
Remote Similarity	0.6713	NPC285923
Remote Similarity	0.6667	NPC472289
Remote Similarity	0.664	NPC39092
Remote Similarity	0.662	NPC469938
Remote Similarity	0.6608	NPC57398
Remote Similarity	0.6573	NPC171393
Remote Similarity	0.6573	NPC477976
Remote Similarity	0.6573	NPC295452
Remote Similarity	0.6567	NPC471603
Remote Similarity	0.6564	NPC54537
Remote Similarity	0.656	NPC477418
Remote Similarity	0.656	NPC477420
Remote Similarity	0.6558	NPC64436
Remote Similarity	0.6557	NPC63279
Remote Similarity	0.655	NPC473376
Remote Similarity	0.6538	NPC282247
Remote Similarity	0.6531	NPC297642
Remote Similarity	0.6516	NPC321708
Remote Similarity	0.6512	NPC267885
Remote Similarity	0.6509	NPC78020
Remote Similarity	0.6504	NPC474916
Remote Similarity	0.65	NPC235684
Remote Similarity	0.649	NPC129721
Remote Similarity	0.6465	NPC149155
Remote Similarity	0.6465	NPC110500
Remote Similarity	0.6465	NPC203468
Remote Similarity	0.6452	NPC55772
Remote Similarity	0.6452	NPC213468
Remote Similarity	0.6452	NPC126709
Remote Similarity	0.6452	NPC248041
Remote Similarity	0.6452	NPC283219
Remote Similarity	0.6432	NPC130570
Remote Similarity	0.6432	NPC149708
Remote Similarity	0.6422	NPC243850
Remote Similarity	0.6406	NPC84827
Remote Similarity	0.6406	NPC145885
Remote Similarity	0.6406	NPC14113
Remote Similarity	0.6406	NPC248454
Remote Similarity	0.6396	NPC472323
Remote Similarity	0.6391	NPC476073
Remote Similarity	0.6388	NPC227582
Remote Similarity	0.6384	NPC117244
Remote Similarity	0.6384	NPC473763
Remote Similarity	0.6368	NPC255909
Remote Similarity	0.6367	NPC69843
Remote Similarity	0.636	NPC67288
Remote Similarity	0.636	NPC131887
Remote Similarity	0.636	NPC102008
Remote Similarity	0.6351	NPC315555
Remote Similarity	0.6345	NPC62995
Remote Similarity	0.6341	NPC475969
Remote Similarity	0.6341	NPC474877
Remote Similarity	0.6341	NPC475859
Remote Similarity	0.6335	NPC472119
Remote Similarity	0.6329	NPC54744
Remote Similarity	0.6322	NPC253987
Remote Similarity	0.6318	NPC71037
Remote Similarity	0.6316	NPC165743
Remote Similarity	0.6313	NPC322488
Remote Similarity	0.6313	NPC139763
Remote Similarity	0.6308	NPC74619
Remote Similarity	0.6304	NPC252338
Remote Similarity	0.6301	NPC470730
Remote Similarity	0.6301	NPC477175
Remote Similarity	0.6301	NPC470729
Remote Similarity	0.6301	NPC477176
Remote Similarity	0.629	NPC163055
Remote Similarity	0.629	NPC159125
Remote Similarity	0.6287	NPC31385
Remote Similarity	0.6287	NPC75726
Remote Similarity	0.6287	NPC110602
Remote Similarity	0.6275	NPC477177
Remote Similarity	0.6273	NPC15840
Remote Similarity	0.627	NPC19170
Remote Similarity	0.625	NPC476874
Remote Similarity	0.625	NPC91895
Remote Similarity	0.6245	NPC242923
Remote Similarity	0.6244	NPC113626
Remote Similarity	0.6241	NPC478013
Remote Similarity	0.6239	NPC238457
Remote Similarity	0.6233	NPC41717
Remote Similarity	0.6233	NPC56233
Remote Similarity	0.623	NPC64216
Remote Similarity	0.6228	NPC294693
Remote Similarity	0.6223	NPC143325
Remote Similarity	0.6218	NPC6865
Remote Similarity	0.6218	NPC153980
Remote Similarity	0.6216	NPC143533
Remote Similarity	0.6214	NPC473317
Remote Similarity	0.6208	NPC478012
Remote Similarity	0.6208	NPC177996
Remote Similarity	0.6208	NPC147983
Remote Similarity	0.6208	NPC478011
Remote Similarity	0.6205	NPC478077
Remote Similarity	0.6194	NPC297862
Remote Similarity	0.6194	NPC156003
Remote Similarity	0.6192	NPC317752
Remote Similarity	0.619	NPC74413
Remote Similarity	0.6188	NPC207851
Remote Similarity	0.6185	NPC314176
Remote Similarity	0.6185	NPC89987
Remote Similarity	0.6184	NPC88315
Remote Similarity	0.618	NPC328318
Remote Similarity	0.618	NPC328596
Remote Similarity	0.6178	NPC278434
Remote Similarity	0.6176	NPC82370
Remote Similarity	0.6176	NPC72956
Remote Similarity	0.6174	NPC262898
Remote Similarity	0.6167	NPC474412
Remote Similarity	0.6167	NPC478157
Remote Similarity	0.6164	NPC213308
Remote Similarity	0.6161	NPC62510
Remote Similarity	0.6161	NPC282103
Remote Similarity	0.616	NPC220852
Remote Similarity	0.616	NPC478158
Remote Similarity	0.6157	NPC281049
Remote Similarity	0.6157	NPC57994
Remote Similarity	0.6157	NPC289299
Remote Similarity	0.6154	NPC323244
Remote Similarity	0.6154	NPC219336
Remote Similarity	0.6151	NPC318299
Remote Similarity	0.615	NPC175474
Remote Similarity	0.6138	NPC125597
Remote Similarity	0.6132	NPC48317
Remote Similarity	0.613	NPC179701
Remote Similarity	0.6128	NPC314056
Remote Similarity	0.6128	NPC88115
Remote Similarity	0.6123	NPC154339
Remote Similarity	0.6123	NPC314333
Remote Similarity	0.6123	NPC83111
Remote Similarity	0.6123	NPC329858
Remote Similarity	0.6121	NPC293917
Remote Similarity	0.6121	NPC81535
Remote Similarity	0.6118	NPC116555
Remote Similarity	0.6116	NPC228835
Remote Similarity	0.6114	NPC267343
Remote Similarity	0.6113	NPC103687
Remote Similarity	0.6113	NPC132631
Remote Similarity	0.6111	NPC260900
Remote Similarity	0.6111	NPC106757
Remote Similarity	0.6111	NPC193761
Remote Similarity	0.6109	NPC234987
Remote Similarity	0.6109	NPC15573
Remote Similarity	0.6109	NPC217372
Remote Similarity	0.6109	NPC183662
Remote Similarity	0.6106	NPC17059
Remote Similarity	0.6103	NPC469897
Remote Similarity	0.6102	NPC317373
Remote Similarity	0.6099	NPC477891
Remote Similarity	0.6094	NPC315491
Remote Similarity	0.6094	NPC45459
Remote Similarity	0.6091	NPC475736
Remote Similarity	0.6089	NPC476341
Remote Similarity	0.6087	NPC285343
Remote Similarity	0.6087	NPC157828
Remote Similarity	0.6087	NPC195239
Remote Similarity	0.6087	NPC146724
Remote Similarity	0.6083	NPC471193
Remote Similarity	0.6083	NPC471194
Remote Similarity	0.6083	NPC160105
Remote Similarity	0.6083	NPC474561
Remote Similarity	0.6083	NPC49954
Remote Similarity	0.6082	NPC60621
Remote Similarity	0.6081	NPC164340
Remote Similarity	0.6079	NPC103119
Remote Similarity	0.6076	NPC323927
Remote Similarity	0.6075	NPC80681
Remote Similarity	0.6074	NPC471192
Remote Similarity	0.6071	NPC469358
Remote Similarity	0.607	NPC55493
Remote Similarity	0.6066	NPC315804
Remote Similarity	0.6066	NPC313804
Remote Similarity	0.6065	NPC265100
Remote Similarity	0.6062	NPC94752
Remote Similarity	0.6061	NPC11445
Remote Similarity	0.6061	NPC472116
Remote Similarity	0.6061	NPC150447
Remote Similarity	0.6059	NPC327592
Remote Similarity	0.6058	NPC234078
Remote Similarity	0.6058	NPC221100
Remote Similarity	0.6057	NPC312942
Remote Similarity	0.6057	NPC327095
Remote Similarity	0.6056	NPC328924
Remote Similarity	0.6055	NPC63751
Remote Similarity	0.6054	NPC471997
Remote Similarity	0.6053	NPC95783
Remote Similarity	0.6052	NPC241024
Remote Similarity	0.6052	NPC474767
Remote Similarity	0.6049	NPC238945
Remote Similarity	0.6049	NPC267811
Remote Similarity	0.6049	NPC472285
Remote Similarity	0.6044	NPC46895
Remote Similarity	0.6042	NPC320968

Drug Structure

NPD3284 OpenBabel08211703112D 30 32 0 0 0 0 0 0 0 0999 V2000 -3.1151 -1.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3966 -1.5886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6535 -2.2577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1887 -0.6104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7319 -3.4432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0933 -1.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7024 -1.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8364 -2.4487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5409 -4.0310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4945 -0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 2.7321 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1340 2.2321 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 1.7321 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.2377 -0.3014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4544 -3.6243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4364 -5.0255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.2454 -5.6133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 29 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 4 14 1 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 23 2 0 0 0 0 8 13 2 0 0 0 0 8 16 1 0 0 0 0 9 15 1 0 0 0 0 9 17 1 0 0 0 0 10 12 1 0 0 0 0 10 24 1 0 0 0 0 11 15 2 0 0 0 0 11 24 1 0 0 0 0 12 16 2 0 0 0 0 13 29 1 0 0 0 0 14 15 1 0 0 0 0 14 18 2 0 0 0 0 16 19 1 0 0 0 0 17 25 2 0 0 0 0 17 26 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 26 30 1 0 0 0 0 27 29 2 0 0 0 0 28 29 2 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	426.09
ALogP	1.0345
MLogP	2.45
XLogP	3.843
HDA	6
HBD	1
Rotatable Bonds	12
TPSA	97.64
RO5 Violation	0