NPASS drugs

Drug Information

Drug ID:	NPD7434
Drug Name:	Netupitant
Molecular Formula:	C30H32F6N4O
Canonical SMILES:	CN1CCN(CC1)c1ncc(c(c1)c1ccccc1C)N(C(=O)C(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(C)C)C
Standard InCHI:	InChI=1S/C30H32F6N4O/c1-19-8-6-7-9-23(19)24-17-26(40-12-10-38(4)11-13-40)37-18-25(24)39(5)27(41)28(2,3)20-14-21(29(31,32)33)16-22(15-20)30(34,35)36/h6-9,14-18H,10-13H2,1-5H3
Standard InCHIKey:	WAXQNWCZJDTGBU-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD7434

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	510
0.1-0.2	3569
0.2-0.3	14179
0.3-0.4	8625
0.4-0.5	1855
0.5-0.6	1683
0.6-0.7	462
0.7-0.8	7
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	0.7391	NPC56233
Intermediate Similarity	0.7196	NPC317054
Intermediate Similarity	0.7135	NPC194881
Intermediate Similarity	0.7128	NPC135601
Intermediate Similarity	0.7128	NPC141612
Intermediate Similarity	0.7128	NPC17273
Intermediate Similarity	0.7097	NPC478182
Remote Similarity	0.6981	NPC470731
Remote Similarity	0.6952	NPC478185
Remote Similarity	0.6943	NPC237188
Remote Similarity	0.6939	NPC21429
Remote Similarity	0.6935	NPC293487
Remote Similarity	0.6932	NPC65408
Remote Similarity	0.6907	NPC248462
Remote Similarity	0.6872	NPC16659
Remote Similarity	0.6868	NPC477974
Remote Similarity	0.6856	NPC157583
Remote Similarity	0.6842	NPC478183
Remote Similarity	0.6836	NPC314102
Remote Similarity	0.6836	NPC251722
Remote Similarity	0.6825	NPC478184
Remote Similarity	0.6821	NPC265710
Remote Similarity	0.6818	NPC99939
Remote Similarity	0.6818	NPC308931
Remote Similarity	0.6788	NPC477976
Remote Similarity	0.6782	NPC471386
Remote Similarity	0.6772	NPC470203
Remote Similarity	0.6771	NPC91895
Remote Similarity	0.6761	NPC153980
Remote Similarity	0.6761	NPC6865
Remote Similarity	0.6757	NPC116622
Remote Similarity	0.6744	NPC177996
Remote Similarity	0.6744	NPC470732
Remote Similarity	0.6744	NPC147983
Remote Similarity	0.6733	NPC473763
Remote Similarity	0.6733	NPC117244
Remote Similarity	0.673	NPC116555
Remote Similarity	0.672	NPC470204
Remote Similarity	0.6714	NPC72956
Remote Similarity	0.6712	NPC253987
Remote Similarity	0.6704	NPC169433
Remote Similarity	0.6703	NPC40070
Remote Similarity	0.6701	NPC161861
Remote Similarity	0.67	NPC94752
Remote Similarity	0.6699	NPC317701
Remote Similarity	0.6684	NPC476219
Remote Similarity	0.6684	NPC473380
Remote Similarity	0.6684	NPC240088
Remote Similarity	0.6684	NPC64436
Remote Similarity	0.6684	NPC32534
Remote Similarity	0.6683	NPC467063
Remote Similarity	0.6683	NPC469308
Remote Similarity	0.6667	NPC470233
Remote Similarity	0.6667	NPC80681
Remote Similarity	0.6652	NPC19170
Remote Similarity	0.665	NPC11126
Remote Similarity	0.6649	NPC265100
Remote Similarity	0.6648	NPC20144
Remote Similarity	0.6636	NPC327095
Remote Similarity	0.6636	NPC312942
Remote Similarity	0.6634	NPC255909
Remote Similarity	0.6633	NPC470205
Remote Similarity	0.6632	NPC70949
Remote Similarity	0.6618	NPC34837
Remote Similarity	0.6616	NPC73994
Remote Similarity	0.6607	NPC470730
Remote Similarity	0.6607	NPC477175
Remote Similarity	0.6606	NPC476817
Remote Similarity	0.6606	NPC40455
Remote Similarity	0.6605	NPC471194
Remote Similarity	0.6605	NPC471193
Remote Similarity	0.6602	NPC128244
Remote Similarity	0.66	NPC228835
Remote Similarity	0.6598	NPC116961
Remote Similarity	0.6597	NPC225018
Remote Similarity	0.6595	NPC470111
Remote Similarity	0.6591	NPC69914
Remote Similarity	0.659	NPC471192
Remote Similarity	0.6588	NPC473376
Remote Similarity	0.6583	NPC191415
Remote Similarity	0.658	NPC114637
Remote Similarity	0.6578	NPC475969
Remote Similarity	0.6578	NPC475859
Remote Similarity	0.6566	NPC12649
Remote Similarity	0.6562	NPC271797
Remote Similarity	0.6562	NPC21174
Remote Similarity	0.6562	NPC297862
Remote Similarity	0.656	NPC267811
Remote Similarity	0.6552	NPC103119
Remote Similarity	0.6549	NPC165743
Remote Similarity	0.6548	NPC280852
Remote Similarity	0.6545	NPC122141
Remote Similarity	0.6538	NPC474389
Remote Similarity	0.6534	NPC476131
Remote Similarity	0.6533	NPC24864
Remote Similarity	0.6532	NPC476322
Remote Similarity	0.6518	NPC476491
Remote Similarity	0.6497	NPC282398
Remote Similarity	0.6497	NPC469529
Remote Similarity	0.6497	NPC469938
Remote Similarity	0.6486	NPC86288
Remote Similarity	0.6486	NPC470440
Remote Similarity	0.6485	NPC133003
Remote Similarity	0.6482	NPC213468
Remote Similarity	0.6481	NPC54981
Remote Similarity	0.6474	NPC51054
Remote Similarity	0.6471	NPC143603
Remote Similarity	0.6471	NPC91958
Remote Similarity	0.6468	NPC102755
Remote Similarity	0.6461	NPC471322
Remote Similarity	0.6461	NPC101165
Remote Similarity	0.6459	NPC265576
Remote Similarity	0.6456	NPC272458
Remote Similarity	0.6456	NPC216550
Remote Similarity	0.6456	NPC47190
Remote Similarity	0.6455	NPC473310
Remote Similarity	0.6455	NPC477714
Remote Similarity	0.6455	NPC325903
Remote Similarity	0.6452	NPC478186
Remote Similarity	0.6443	NPC477975
Remote Similarity	0.6443	NPC2165
Remote Similarity	0.6443	NPC195507
Remote Similarity	0.644	NPC129721
Remote Similarity	0.6439	NPC324091
Remote Similarity	0.6436	NPC66936
Remote Similarity	0.6432	NPC83774
Remote Similarity	0.6425	NPC326422
Remote Similarity	0.6422	NPC17059
Remote Similarity	0.6421	NPC476297
Remote Similarity	0.6421	NPC120070
Remote Similarity	0.6417	NPC201380
Remote Similarity	0.6417	NPC179787
Remote Similarity	0.6416	NPC329825
Remote Similarity	0.641	NPC98187
Remote Similarity	0.6409	NPC477715
Remote Similarity	0.6406	NPC56765
Remote Similarity	0.6402	NPC238457
Remote Similarity	0.6396	NPC201634
Remote Similarity	0.6388	NPC470729
Remote Similarity	0.6388	NPC69843
Remote Similarity	0.6388	NPC477176
Remote Similarity	0.6383	NPC321911
Remote Similarity	0.6381	NPC474916
Remote Similarity	0.6379	NPC290094
Remote Similarity	0.6376	NPC471603
Remote Similarity	0.6373	NPC81229
Remote Similarity	0.6373	NPC44773
Remote Similarity	0.6373	NPC215584
Remote Similarity	0.6373	NPC478077
Remote Similarity	0.6373	NPC255229
Remote Similarity	0.6372	NPC243850
Remote Similarity	0.6368	NPC300183
Remote Similarity	0.6368	NPC200743
Remote Similarity	0.6368	NPC61011
Remote Similarity	0.6368	NPC471997
Remote Similarity	0.6368	NPC138842
Remote Similarity	0.6364	NPC63545
Remote Similarity	0.636	NPC474877
Remote Similarity	0.636	NPC477177
Remote Similarity	0.6355	NPC108011
Remote Similarity	0.6355	NPC477003
Remote Similarity	0.6354	NPC471123
Remote Similarity	0.6354	NPC286427
Remote Similarity	0.6351	NPC268744
Remote Similarity	0.6351	NPC475914
Remote Similarity	0.6351	NPC220797
Remote Similarity	0.6351	NPC201266
Remote Similarity	0.6351	NPC474318
Remote Similarity	0.6351	NPC153123
Remote Similarity	0.6347	NPC54744
Remote Similarity	0.6343	NPC71238
Remote Similarity	0.6338	NPC143977
Remote Similarity	0.6338	NPC471617
Remote Similarity	0.6337	NPC307191
Remote Similarity	0.6332	NPC139763
Remote Similarity	0.6332	NPC297034
Remote Similarity	0.633	NPC469811
Remote Similarity	0.6329	NPC476460
Remote Similarity	0.6327	NPC49217
Remote Similarity	0.6324	NPC476341
Remote Similarity	0.6321	NPC13456
Remote Similarity	0.6321	NPC166209
Remote Similarity	0.6321	NPC121327
Remote Similarity	0.6321	NPC41257
Remote Similarity	0.6321	NPC77241
Remote Similarity	0.6321	NPC269203
Remote Similarity	0.6316	NPC471402
Remote Similarity	0.6316	NPC297486
Remote Similarity	0.6316	NPC472260
Remote Similarity	0.6316	NPC294693
Remote Similarity	0.6316	NPC240136
Remote Similarity	0.6311	NPC213629
Remote Similarity	0.6305	NPC143533
Remote Similarity	0.6304	NPC315348
Remote Similarity	0.6304	NPC32002
Remote Similarity	0.6304	NPC316811
Remote Similarity	0.6304	NPC63279
Remote Similarity	0.6304	NPC104483
Remote Similarity	0.6296	NPC54420
Remote Similarity	0.6293	NPC62749

Drug Structure

NPD7434 OpenBabel08211712022D 41 44 0 0 0 0 0 0 0 0999 V2000 -1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9641 -2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9641 -2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -0.5000 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 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 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 -0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 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 -6.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9282 -2.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.4282 -1.1340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -3.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6962 1.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.1962 1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 0.0000 F 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 2.5981 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 28 1 0 0 0 0 3 28 1 0 0 0 0 4 38 1 0 0 0 0 5 39 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 19 2 0 0 0 0 9 23 2 0 0 0 0 10 12 1 0 0 0 0 10 38 1 0 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 12 40 1 0 0 0 0 13 40 1 0 0 0 0 14 20 2 0 0 0 0 14 21 1 0 0 0 0 15 20 1 0 0 0 0 15 22 2 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 24 2 0 0 0 0 17 26 1 0 0 0 0 18 25 2 0 0 0 0 18 37 1 0 0 0 0 19 23 1 0 0 0 0 20 28 1 0 0 0 0 21 29 1 0 0 0 0 22 30 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 39 1 0 0 0 0 26 37 2 0 0 0 0 26 40 1 0 0 0 0 27 28 1 0 0 0 0 27 39 1 0 0 0 0 27 41 2 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 33 1 0 0 0 0 30 34 1 0 0 0 0 30 35 1 0 0 0 0 30 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB002605
DrugBank	DB09048
ChEMBL	CHEMBL206253
IUPHAR/BPS	5742
PharmaGKB
KEGG Drug	D10572
PubChem CID	6451149
ChEBI	85155
CAS Number	290297-26-6

Drug Properties

Molecular Weight	578.25
ALogP	3.395
MLogP	3.55
XLogP	8.699
HDA	5
HBD	0
Rotatable Bonds	19
TPSA	39.68
RO5 Violation	1