NPASS drugs

Drug Information

Drug ID:	NPD6992
Drug Name:	Rimegepant
Molecular Formula:	C28H28F2N6O3
Canonical SMILES:	O=C(N1CCC(CC1)n1c(O)nc2c1cccn2)O[C@@H]1CC[C@H]([C@@H](c2c1nccc2)N)c1cccc(c1F)F
Standard InCHI:	InChI=1S/C28H28F2N6O3/c29-20-6-1-4-17(23(20)30)18-8-9-22(25-19(24(18)31)5-2-12-32-25)39-28(38)35-14-10-16(11-15-35)36-21-7-3-13-33-26(21)34-27(36)37/h1-7,12-13,16,18,22,24H,8-11,14-15,31H2,(H,33,34,37)/t18-,22+,24-/m0/s1
Standard InCHIKey:	KRNAOFGYEFKHPB-ANJVHQHFSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6992

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	444
0.1-0.2	3125
0.2-0.3	10704
0.3-0.4	11923
0.4-0.5	2254
0.5-0.6	1784
0.6-0.7	643
0.7-0.8	13
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	0.7364	NPC21461
Intermediate Similarity	0.7273	NPC471603
Intermediate Similarity	0.7238	NPC107160
Intermediate Similarity	0.722	NPC160666
Intermediate Similarity	0.7137	NPC314954
Intermediate Similarity	0.7113	NPC130570
Intermediate Similarity	0.7097	NPC295452
Intermediate Similarity	0.7097	NPC171393
Intermediate Similarity	0.708	NPC239954
Intermediate Similarity	0.707	NPC317054
Intermediate Similarity	0.7054	NPC198673
Intermediate Similarity	0.7004	NPC168911
Intermediate Similarity	0.7	NPC284678
Remote Similarity	0.6959	NPC150048
Remote Similarity	0.6959	NPC203754
Remote Similarity	0.6946	NPC250178
Remote Similarity	0.6892	NPC39092
Remote Similarity	0.6891	NPC472027
Remote Similarity	0.6888	NPC471506
Remote Similarity	0.6878	NPC282247
Remote Similarity	0.6873	NPC150447
Remote Similarity	0.6862	NPC476041
Remote Similarity	0.6862	NPC304926
Remote Similarity	0.6856	NPC212213
Remote Similarity	0.6856	NPC265576
Remote Similarity	0.6842	NPC469554
Remote Similarity	0.6829	NPC69843
Remote Similarity	0.6822	NPC5145
Remote Similarity	0.682	NPC251936
Remote Similarity	0.6816	NPC476492
Remote Similarity	0.6808	NPC74619
Remote Similarity	0.6807	NPC473757
Remote Similarity	0.6805	NPC193267
Remote Similarity	0.6805	NPC213530
Remote Similarity	0.6802	NPC48938
Remote Similarity	0.68	NPC472289
Remote Similarity	0.6793	NPC242923
Remote Similarity	0.6784	NPC471891
Remote Similarity	0.6776	NPC132631
Remote Similarity	0.6776	NPC103687
Remote Similarity	0.6774	NPC101543
Remote Similarity	0.6773	NPC30540
Remote Similarity	0.6762	NPC64216
Remote Similarity	0.6736	NPC54744
Remote Similarity	0.6736	NPC308906
Remote Similarity	0.6732	NPC472067
Remote Similarity	0.6732	NPC472066
Remote Similarity	0.6732	NPC472031
Remote Similarity	0.6723	NPC475288
Remote Similarity	0.6723	NPC54981
Remote Similarity	0.672	NPC158055
Remote Similarity	0.6719	NPC81175
Remote Similarity	0.6715	NPC477633
Remote Similarity	0.6695	NPC118940
Remote Similarity	0.6695	NPC473362
Remote Similarity	0.6695	NPC166492
Remote Similarity	0.6695	NPC54537
Remote Similarity	0.6694	NPC116622
Remote Similarity	0.6693	NPC295228
Remote Similarity	0.6681	NPC475070
Remote Similarity	0.6681	NPC123976
Remote Similarity	0.6681	NPC470500
Remote Similarity	0.6681	NPC167860
Remote Similarity	0.668	NPC475258
Remote Similarity	0.668	NPC477861
Remote Similarity	0.6667	NPC221100
Remote Similarity	0.6667	NPC234078
Remote Similarity	0.6667	NPC287208
Remote Similarity	0.6667	NPC28945
Remote Similarity	0.6667	NPC98371
Remote Similarity	0.6667	NPC313884
Remote Similarity	0.6653	NPC238457
Remote Similarity	0.6652	NPC472109
Remote Similarity	0.6652	NPC472110
Remote Similarity	0.664	NPC475338
Remote Similarity	0.664	NPC909
Remote Similarity	0.6639	NPC478157
Remote Similarity	0.6627	NPC470730
Remote Similarity	0.6627	NPC477175
Remote Similarity	0.6627	NPC115595
Remote Similarity	0.6626	NPC281049
Remote Similarity	0.6624	NPC243850
Remote Similarity	0.6616	NPC478006
Remote Similarity	0.6613	NPC476491
Remote Similarity	0.6613	NPC6215
Remote Similarity	0.6612	NPC471192
Remote Similarity	0.6611	NPC123839
Remote Similarity	0.661	NPC329708
Remote Similarity	0.661	NPC274291
Remote Similarity	0.661	NPC118832
Remote Similarity	0.661	NPC264166
Remote Similarity	0.661	NPC47059
Remote Similarity	0.661	NPC165349
Remote Similarity	0.661	NPC470505
Remote Similarity	0.66	NPC475969
Remote Similarity	0.66	NPC475859
Remote Similarity	0.6597	NPC82548
Remote Similarity	0.6597	NPC266249
Remote Similarity	0.6597	NPC71238
Remote Similarity	0.6593	NPC15102
Remote Similarity	0.6592	NPC315467
Remote Similarity	0.6592	NPC133261
Remote Similarity	0.659	NPC476446
Remote Similarity	0.659	NPC78375
Remote Similarity	0.659	NPC314882
Remote Similarity	0.659	NPC469813
Remote Similarity	0.6589	NPC472068
Remote Similarity	0.6583	NPC320968
Remote Similarity	0.6581	NPC19872
Remote Similarity	0.6578	NPC472104
Remote Similarity	0.6577	NPC134586
Remote Similarity	0.6574	NPC165743
Remote Similarity	0.6574	NPC89987
Remote Similarity	0.6573	NPC2497
Remote Similarity	0.6573	NPC24370
Remote Similarity	0.6573	NPC319232
Remote Similarity	0.657	NPC477979
Remote Similarity	0.657	NPC250835
Remote Similarity	0.6568	NPC476138
Remote Similarity	0.6568	NPC245816
Remote Similarity	0.6567	NPC478009
Remote Similarity	0.6567	NPC478010
Remote Similarity	0.6557	NPC473310
Remote Similarity	0.6556	NPC26679
Remote Similarity	0.6553	NPC469308
Remote Similarity	0.6552	NPC245916
Remote Similarity	0.6549	NPC284559
Remote Similarity	0.6548	NPC141053
Remote Similarity	0.6547	NPC211997
Remote Similarity	0.6543	NPC177996
Remote Similarity	0.6543	NPC147983
Remote Similarity	0.654	NPC473376
Remote Similarity	0.6538	NPC26543
Remote Similarity	0.6535	NPC285343
Remote Similarity	0.6534	NPC476451
Remote Similarity	0.6533	NPC314394
Remote Similarity	0.6529	NPC476287
Remote Similarity	0.6525	NPC211813
Remote Similarity	0.6525	NPC57398
Remote Similarity	0.6525	NPC193761
Remote Similarity	0.6524	NPC267928
Remote Similarity	0.652	NPC188387
Remote Similarity	0.652	NPC33949
Remote Similarity	0.652	NPC163421
Remote Similarity	0.652	NPC156003
Remote Similarity	0.6515	NPC72956
Remote Similarity	0.6513	NPC472111
Remote Similarity	0.6513	NPC56271
Remote Similarity	0.6511	NPC176538
Remote Similarity	0.6502	NPC24594
Remote Similarity	0.6502	NPC472122
Remote Similarity	0.65	NPC174672
Remote Similarity	0.65	NPC478158
Remote Similarity	0.65	NPC471564
Remote Similarity	0.65	NPC174758
Remote Similarity	0.6494	NPC324149
Remote Similarity	0.6494	NPC477176
Remote Similarity	0.6494	NPC470729
Remote Similarity	0.6492	NPC229893
Remote Similarity	0.6489	NPC187827
Remote Similarity	0.6489	NPC472105
Remote Similarity	0.6488	NPC6865
Remote Similarity	0.6488	NPC153980
Remote Similarity	0.6484	NPC471614
Remote Similarity	0.6482	NPC220852
Remote Similarity	0.6482	NPC323752
Remote Similarity	0.648	NPC323244
Remote Similarity	0.6473	NPC326575
Remote Similarity	0.6468	NPC474877
Remote Similarity	0.6466	NPC125597
Remote Similarity	0.6453	NPC63109
Remote Similarity	0.6449	NPC238945
Remote Similarity	0.6448	NPC472434
Remote Similarity	0.6445	NPC41679
Remote Similarity	0.6441	NPC249040
Remote Similarity	0.6437	NPC472099
Remote Similarity	0.6432	NPC143533
Remote Similarity	0.6432	NPC139291
Remote Similarity	0.6432	NPC185782
Remote Similarity	0.6432	NPC472108
Remote Similarity	0.6429	NPC280852
Remote Similarity	0.6429	NPC475774
Remote Similarity	0.6429	NPC200836
Remote Similarity	0.6429	NPC53144
Remote Similarity	0.6426	NPC470499
Remote Similarity	0.6426	NPC474916
Remote Similarity	0.6426	NPC192315
Remote Similarity	0.6426	NPC476493
Remote Similarity	0.6425	NPC317430
Remote Similarity	0.6423	NPC477634
Remote Similarity	0.6422	NPC255229
Remote Similarity	0.6422	NPC81229
Remote Similarity	0.642	NPC471194
Remote Similarity	0.642	NPC471193
Remote Similarity	0.6419	NPC94752
Remote Similarity	0.6414	NPC232727
Remote Similarity	0.6414	NPC186351
Remote Similarity	0.6413	NPC472123
Remote Similarity	0.6411	NPC60621
Remote Similarity	0.6411	NPC310118

Drug Structure

NPD6992 OpenBabel08211711352D 42 47 0 0 1 0 0 0 0 0999 V2000 -3.5257 -4.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1422 -0.5234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2007 1.5657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9596 -3.4179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4092 -1.2036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5285 -4.3935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2226 1.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2066 -0.9088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4292 0.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9197 0.4515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8698 0.8226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.3962 -2.5916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8301 -1.6906 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4536 -0.9088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9652 -3.5673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3990 -2.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8301 -1.6906 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2311 0.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 -0.3364 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 -3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9680 -3.6420 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8357 -1.8401 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.2640 -2.5916 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9641 0.7463 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5608 -0.1285 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 -1.2024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 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 -0.6386 -1.6637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7007 -3.4179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2612 -2.6663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4307 -2.6418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 6 1 0 0 0 0 2 5 2 0 0 0 0 2 12 1 0 0 0 0 3 7 2 0 0 0 0 3 13 1 0 0 0 0 4 17 1 0 0 0 0 5 19 1 0 0 0 0 6 20 2 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 18 1 0 0 0 0 9 22 1 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 32 2 0 0 0 0 13 33 2 0 0 0 0 14 35 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 23 2 0 0 0 0 18 17 1 1 0 0 0 18 24 1 0 0 0 0 19 24 1 0 0 0 0 19 25 2 0 0 0 0 20 23 1 0 0 0 0 20 29 1 0 0 0 0 21 26 2 0 0 0 0 21 36 1 0 0 0 0 22 25 1 0 0 0 0 22 39 1 6 0 0 0 23 30 1 0 0 0 0 24 31 1 6 0 0 0 25 32 1 0 0 0 0 26 33 1 0 0 0 0 26 34 1 0 0 0 0 27 34 2 0 0 0 0 27 36 1 0 0 0 0 27 37 1 0 0 0 0 28 35 1 0 0 0 0 28 38 2 0 0 0 0 28 39 1 0 0 0 0 31 40 1 0 0 0 0 31 41 1 0 0 0 0 37 42 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB014941
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	534.22
ALogP	-1.3641
MLogP	3.33
XLogP	4.106
HDA	8
HBD	2
Rotatable Bonds	9
TPSA	119.39
RO5 Violation	0