NPASS drugs

Drug Information

Drug ID:	NPD7168
Drug Name:	Ubrogepant
Molecular Formula:	C29H26F3N5O3
Canonical SMILES:	OC(=N[C@H]1C[C@@H](c2ccccc2)[C@H](N(C1=O)CC(F)(F)F)C)c1cnc2c(c1)C[C@@]1(C2)C(=Nc2c1cccn2)O
Standard InCHI:	InChI=1S/C29H26F3N5O3/c1-16-20(17-6-3-2-4-7-17)11-22(26(39)37(16)15-29(30,31)32)35-25(38)19-10-18-12-28(13-23(18)34-14-19)21-8-5-9-33-24(21)36-27(28)40/h2-10,14,16,20,22H,11-13,15H2,1H3,(H,35,38)(H,33,36,40)/t16-,20-,22+,28+/m1/s1
Standard InCHIKey:	DDOOFTLHJSMHLN-ZQHRPCGSSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7168

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	392
0.1-0.2	1990
0.2-0.3	10202
0.3-0.4	13331
0.4-0.5	2155
0.5-0.6	1863
0.6-0.7	941
0.7-0.8	16
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	0.7304	NPC248462
Intermediate Similarity	0.7186	NPC470730
Intermediate Similarity	0.7186	NPC477175
Intermediate Similarity	0.7177	NPC478077
Intermediate Similarity	0.7155	NPC475969
Intermediate Similarity	0.7155	NPC475859
Intermediate Similarity	0.7124	NPC165743
Intermediate Similarity	0.7123	NPC473763
Intermediate Similarity	0.7123	NPC117244
Intermediate Similarity	0.7094	NPC220852
Intermediate Similarity	0.7076	NPC285343
Intermediate Similarity	0.7039	NPC150048
Intermediate Similarity	0.7039	NPC203754
Intermediate Similarity	0.7032	NPC57398
Intermediate Similarity	0.7019	NPC15840
Intermediate Similarity	0.7005	NPC64436
Remote Similarity	0.6995	NPC98187
Remote Similarity	0.6987	NPC272174
Remote Similarity	0.6968	NPC473376
Remote Similarity	0.6966	NPC477176
Remote Similarity	0.6966	NPC470729
Remote Similarity	0.6957	NPC474896
Remote Similarity	0.6955	NPC328318
Remote Similarity	0.6955	NPC328596
Remote Similarity	0.6936	NPC474877
Remote Similarity	0.6936	NPC477177
Remote Similarity	0.6933	NPC28945
Remote Similarity	0.6927	NPC131887
Remote Similarity	0.6926	NPC31097
Remote Similarity	0.69	NPC473310
Remote Similarity	0.6895	NPC123395
Remote Similarity	0.6894	NPC326363
Remote Similarity	0.6894	NPC116622
Remote Similarity	0.6888	NPC171393
Remote Similarity	0.6888	NPC295452
Remote Similarity	0.688	NPC476491
Remote Similarity	0.6878	NPC63279
Remote Similarity	0.6872	NPC143533
Remote Similarity	0.6866	NPC289299
Remote Similarity	0.6866	NPC57994
Remote Similarity	0.6861	NPC317373
Remote Similarity	0.6849	NPC325976
Remote Similarity	0.6849	NPC52557
Remote Similarity	0.6849	NPC297642
Remote Similarity	0.6847	NPC194881
Remote Similarity	0.684	NPC472119
Remote Similarity	0.6838	NPC2497
Remote Similarity	0.6833	NPC300183
Remote Similarity	0.6826	NPC477714
Remote Similarity	0.6822	NPC472323
Remote Similarity	0.682	NPC477549
Remote Similarity	0.6816	NPC327592
Remote Similarity	0.6812	NPC470731
Remote Similarity	0.6808	NPC79062
Remote Similarity	0.6808	NPC472107
Remote Similarity	0.6798	NPC282247
Remote Similarity	0.6797	NPC313804
Remote Similarity	0.6797	NPC315804
Remote Similarity	0.6791	NPC213629
Remote Similarity	0.6783	NPC476041
Remote Similarity	0.6783	NPC304926
Remote Similarity	0.6776	NPC94752
Remote Similarity	0.6773	NPC474916
Remote Similarity	0.6769	NPC237740
Remote Similarity	0.6766	NPC319232
Remote Similarity	0.6766	NPC24370
Remote Similarity	0.6763	NPC41679
Remote Similarity	0.6761	NPC207851
Remote Similarity	0.6761	NPC228835
Remote Similarity	0.6761	NPC258480
Remote Similarity	0.6757	NPC54537
Remote Similarity	0.6754	NPC6865
Remote Similarity	0.6754	NPC153980
Remote Similarity	0.6751	NPC69843
Remote Similarity	0.6748	NPC56233
Remote Similarity	0.6744	NPC17059
Remote Similarity	0.6743	NPC329541
Remote Similarity	0.6739	NPC147983
Remote Similarity	0.6739	NPC177996
Remote Similarity	0.6737	NPC186351
Remote Similarity	0.673	NPC133261
Remote Similarity	0.6726	NPC211813
Remote Similarity	0.6726	NPC476073
Remote Similarity	0.6725	NPC54744
Remote Similarity	0.6711	NPC238457
Remote Similarity	0.6711	NPC242923
Remote Similarity	0.6711	NPC72956
Remote Similarity	0.671	NPC477715
Remote Similarity	0.6706	NPC315467
Remote Similarity	0.6699	NPC477976
Remote Similarity	0.6699	NPC471178
Remote Similarity	0.6698	NPC62749
Remote Similarity	0.6698	NPC66210
Remote Similarity	0.6697	NPC212213
Remote Similarity	0.6697	NPC171317
Remote Similarity	0.6696	NPC53144
Remote Similarity	0.6696	NPC478157
Remote Similarity	0.6696	NPC200836
Remote Similarity	0.6695	NPC132631
Remote Similarity	0.6695	NPC89987
Remote Similarity	0.6695	NPC103687
Remote Similarity	0.6682	NPC472294
Remote Similarity	0.6682	NPC326575
Remote Similarity	0.6682	NPC245916
Remote Similarity	0.6681	NPC471193
Remote Similarity	0.6681	NPC476817
Remote Similarity	0.6681	NPC54420
Remote Similarity	0.6681	NPC281049
Remote Similarity	0.6681	NPC264285
Remote Similarity	0.6681	NPC471194
Remote Similarity	0.668	NPC473312
Remote Similarity	0.6667	NPC293917
Remote Similarity	0.6667	NPC478006
Remote Similarity	0.6667	NPC469938
Remote Similarity	0.6653	NPC75179
Remote Similarity	0.6653	NPC184225
Remote Similarity	0.6652	NPC317752
Remote Similarity	0.665	NPC97367
Remote Similarity	0.664	NPC314882
Remote Similarity	0.6639	NPC33949
Remote Similarity	0.6638	NPC312942
Remote Similarity	0.6638	NPC320968
Remote Similarity	0.6638	NPC327095
Remote Similarity	0.6636	NPC321708
Remote Similarity	0.6636	NPC472289
Remote Similarity	0.6634	NPC81229
Remote Similarity	0.6634	NPC255229
Remote Similarity	0.6627	NPC14812
Remote Similarity	0.6623	NPC162860
Remote Similarity	0.6623	NPC478158
Remote Similarity	0.6622	NPC102008
Remote Similarity	0.6618	NPC129721
Remote Similarity	0.6615	NPC478009
Remote Similarity	0.6615	NPC478010
Remote Similarity	0.661	NPC40455
Remote Similarity	0.661	NPC64216
Remote Similarity	0.6609	NPC318299
Remote Similarity	0.6609	NPC75634
Remote Similarity	0.6608	NPC473362
Remote Similarity	0.6608	NPC166492
Remote Similarity	0.6608	NPC53344
Remote Similarity	0.6602	NPC471177
Remote Similarity	0.6602	NPC124542
Remote Similarity	0.6602	NPC59779
Remote Similarity	0.6598	NPC323752
Remote Similarity	0.6595	NPC471192
Remote Similarity	0.6595	NPC470732
Remote Similarity	0.6589	NPC113626
Remote Similarity	0.6587	NPC41717
Remote Similarity	0.6575	NPC472097
Remote Similarity	0.6573	NPC11126
Remote Similarity	0.6571	NPC158129
Remote Similarity	0.657	NPC476118
Remote Similarity	0.6568	NPC16352
Remote Similarity	0.6567	NPC305984
Remote Similarity	0.6565	NPC54981
Remote Similarity	0.6564	NPC472064
Remote Similarity	0.6564	NPC472065
Remote Similarity	0.6562	NPC252338
Remote Similarity	0.6562	NPC249040
Remote Similarity	0.656	NPC175474
Remote Similarity	0.6557	NPC472122
Remote Similarity	0.6557	NPC24594
Remote Similarity	0.6547	NPC265576
Remote Similarity	0.6547	NPC239954
Remote Similarity	0.6547	NPC473640
Remote Similarity	0.6542	NPC187827
Remote Similarity	0.6542	NPC472105
Remote Similarity	0.6542	NPC271792
Remote Similarity	0.6542	NPC91179
Remote Similarity	0.654	NPC229893
Remote Similarity	0.654	NPC161861
Remote Similarity	0.654	NPC472123
Remote Similarity	0.6537	NPC471603
Remote Similarity	0.6537	NPC472098
Remote Similarity	0.6535	NPC475835
Remote Similarity	0.6533	NPC475506
Remote Similarity	0.6533	NPC471944
Remote Similarity	0.6532	NPC472116
Remote Similarity	0.653	NPC472112
Remote Similarity	0.6528	NPC285923
Remote Similarity	0.6527	NPC6215
Remote Similarity	0.6522	NPC85273
Remote Similarity	0.652	NPC289086
Remote Similarity	0.652	NPC472259
Remote Similarity	0.652	NPC475070
Remote Similarity	0.6518	NPC100321
Remote Similarity	0.6516	NPC198673
Remote Similarity	0.6516	NPC103230
Remote Similarity	0.6511	NPC308906
Remote Similarity	0.6509	NPC221100
Remote Similarity	0.6509	NPC234078
Remote Similarity	0.6505	NPC84508
Remote Similarity	0.6504	NPC155143
Remote Similarity	0.6502	NPC469736
Remote Similarity	0.6502	NPC227582
Remote Similarity	0.6502	NPC327769
Remote Similarity	0.65	NPC297862
Remote Similarity	0.6498	NPC253987
Remote Similarity	0.6496	NPC472285

Drug Structure

NPD7168 OpenBabel08211711362D 42 47 0 0 1 0 0 0 0 0999 V2000 6.7350 -7.6654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4670 -4.6654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4670 -5.6654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6010 -4.1654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3523 -1.8383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6010 -6.1654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7350 -4.6654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4013 -2.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5602 -0.8601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4049 -3.1654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0029 -5.6654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3309 -1.6872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0703 -2.4962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 -4.6654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0029 -8.6654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8690 -7.1654 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7350 -5.6654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 -2.6654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4049 -4.1654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8690 -6.1654 0.0000 C 0 0 2 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 4.1369 -6.1654 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6728 -3.1654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2709 -4.6654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1369 -7.1654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 -0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3364 -1.5827 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8690 -9.1654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8690 -9.1654 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3690 -8.2993 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8690 -10.1654 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 -0.1910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6728 -4.1654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2709 -5.6654 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 5.0029 -7.6654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1369 -4.1654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2709 -7.6654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7213 -0.4612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0029 -4.6654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0303 0.4898 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 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 17 2 0 0 0 0 7 17 1 0 0 0 0 8 21 1 0 0 0 0 9 33 2 0 0 0 0 10 18 2 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 11 22 1 0 0 0 0 12 18 1 0 0 0 0 13 23 1 0 0 0 0 13 28 1 0 0 0 0 14 19 2 0 0 0 0 14 34 1 0 0 0 0 15 29 1 0 0 0 0 15 37 1 0 0 0 0 16 1 1 1 0 0 0 16 20 1 0 0 0 0 16 37 1 0 0 0 0 18 23 1 0 0 0 0 19 25 1 0 0 0 0 20 17 1 1 0 0 0 21 24 2 0 0 0 0 21 28 1 0 0 0 0 22 26 1 0 0 0 0 22 35 1 1 0 0 0 23 34 2 0 0 0 0 24 33 1 0 0 0 0 24 36 1 0 0 0 0 25 35 2 3 0 0 0 25 38 1 0 0 0 0 26 37 1 0 0 0 0 26 39 2 0 0 0 0 27 28 1 0 0 0 0 27 36 2 0 0 0 0 27 40 1 0 0 0 0 28 12 1 6 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 38 41 1 0 0 0 0 40 42 1 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	549.20
ALogP	0.5126
MLogP	3.44
XLogP	6.045
HDA	8
HBD	2
Rotatable Bonds	11
TPSA	111.27
RO5 Violation	1