NPASS drugs

Drug Information

Drug ID:	NPD7598
Drug Name:	Ezlopitant
Molecular Formula:	C31H38N2O
Canonical SMILES:	COc1ccc(cc1CN[C@H]1C2CCN([C@H]1C(c1ccccc1)c1ccccc1)CC2)C(C)C
Standard InCHI:	InChI=1S/C31H38N2O/c1-22(2)26-14-15-28(34-3)27(20-26)21-32-30-25-16-18-33(19-17-25)31(30)29(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-15,20,22,25,29-32H,16-19,21H2,1-3H3/t30-,31-/m0/s1
Standard InCHIKey:	XPNMCDYOYIKVGB-CONSDPRKSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7598

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	258
0.1-0.2	1186
0.2-0.3	5462
0.3-0.4	7087
0.4-0.5	5946
0.5-0.6	9455
0.6-0.7	1143
0.7-0.8	340
0.8-0.85	13
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	0.8212	NPC144863
Intermediate Similarity	0.8205	NPC79328
Intermediate Similarity	0.8194	NPC80129
Intermediate Similarity	0.8194	NPC187022
Intermediate Similarity	0.8153	NPC7393
Intermediate Similarity	0.8113	NPC475393
Intermediate Similarity	0.8105	NPC92541
Intermediate Similarity	0.8054	NPC470925
Intermediate Similarity	0.8039	NPC7467
Intermediate Similarity	0.8025	NPC170503
Intermediate Similarity	0.8025	NPC203784
Intermediate Similarity	0.8025	NPC126519
Intermediate Similarity	0.8025	NPC29647
Intermediate Similarity	0.7974	NPC16107
Intermediate Similarity	0.7974	NPC210437
Intermediate Similarity	0.7974	NPC106295
Intermediate Similarity	0.7974	NPC51957
Intermediate Similarity	0.7974	NPC476144
Intermediate Similarity	0.7964	NPC230276
Intermediate Similarity	0.7962	NPC123323
Intermediate Similarity	0.795	NPC209377
Intermediate Similarity	0.7904	NPC40496
Intermediate Similarity	0.7904	NPC119068
Intermediate Similarity	0.7904	NPC243454
Intermediate Similarity	0.7904	NPC475479
Intermediate Similarity	0.7901	NPC56887
Intermediate Similarity	0.7901	NPC193853
Intermediate Similarity	0.7901	NPC195392
Intermediate Similarity	0.7901	NPC223077
Intermediate Similarity	0.7857	NPC253883
Intermediate Similarity	0.7857	NPC239584
Intermediate Similarity	0.7857	NPC257269
Intermediate Similarity	0.7857	NPC90844
Intermediate Similarity	0.7857	NPC95075
Intermediate Similarity	0.784	NPC4138
Intermediate Similarity	0.784	NPC284183
Intermediate Similarity	0.784	NPC121275
Intermediate Similarity	0.7823	NPC325568
Intermediate Similarity	0.7817	NPC217277
Intermediate Similarity	0.7799	NPC247639
Intermediate Similarity	0.7799	NPC25084
Intermediate Similarity	0.7785	NPC477564
Intermediate Similarity	0.7785	NPC2295
Intermediate Similarity	0.7771	NPC81733
Intermediate Similarity	0.7771	NPC326316
Intermediate Similarity	0.7756	NPC219162
Intermediate Similarity	0.7712	NPC128019
Intermediate Similarity	0.7712	NPC136860
Intermediate Similarity	0.7712	NPC476567
Intermediate Similarity	0.7711	NPC108434
Intermediate Similarity	0.7711	NPC475215
Intermediate Similarity	0.7702	NPC221864
Intermediate Similarity	0.7688	NPC146288
Intermediate Similarity	0.7683	NPC476573
Intermediate Similarity	0.7683	NPC81247
Intermediate Similarity	0.7683	NPC86144
Intermediate Similarity	0.7683	NPC35627
Intermediate Similarity	0.7683	NPC304659
Intermediate Similarity	0.7657	NPC256124
Intermediate Similarity	0.7654	NPC230956
Intermediate Similarity	0.7654	NPC119649
Intermediate Similarity	0.7654	NPC271388
Intermediate Similarity	0.7654	NPC235143
Intermediate Similarity	0.7654	NPC205255
Intermediate Similarity	0.7651	NPC109925
Intermediate Similarity	0.7643	NPC207824
Intermediate Similarity	0.7643	NPC60538
Intermediate Similarity	0.7632	NPC314682
Intermediate Similarity	0.7628	NPC476151
Intermediate Similarity	0.7625	NPC278799
Intermediate Similarity	0.7625	NPC207757
Intermediate Similarity	0.7625	NPC127674
Intermediate Similarity	0.7625	NPC276588
Intermediate Similarity	0.7625	NPC54379
Intermediate Similarity	0.7625	NPC41178
Intermediate Similarity	0.7625	NPC216459
Intermediate Similarity	0.7625	NPC5238
Intermediate Similarity	0.7625	NPC189266
Intermediate Similarity	0.7625	NPC204828
Intermediate Similarity	0.7625	NPC184026
Intermediate Similarity	0.7625	NPC138487
Intermediate Similarity	0.7625	NPC193949
Intermediate Similarity	0.7625	NPC2413
Intermediate Similarity	0.7625	NPC110416
Intermediate Similarity	0.7625	NPC469817
Intermediate Similarity	0.7625	NPC295691
Intermediate Similarity	0.7625	NPC172765
Intermediate Similarity	0.7625	NPC39701
Intermediate Similarity	0.7625	NPC244112
Intermediate Similarity	0.7625	NPC249797
Intermediate Similarity	0.761	NPC26601
Intermediate Similarity	0.7607	NPC79402
Intermediate Similarity	0.7607	NPC80759
Intermediate Similarity	0.7605	NPC115284
Intermediate Similarity	0.7605	NPC198498
Intermediate Similarity	0.7605	NPC317439
Intermediate Similarity	0.7605	NPC276890
Intermediate Similarity	0.7605	NPC10908
Intermediate Similarity	0.7605	NPC76682
Intermediate Similarity	0.7605	NPC227060
Intermediate Similarity	0.7605	NPC317145
Intermediate Similarity	0.7605	NPC63646
Intermediate Similarity	0.7586	NPC82457
Intermediate Similarity	0.7586	NPC175890
Intermediate Similarity	0.7586	NPC11296
Intermediate Similarity	0.7586	NPC274661
Intermediate Similarity	0.7586	NPC48490
Intermediate Similarity	0.7586	NPC281581
Intermediate Similarity	0.7582	NPC328750
Intermediate Similarity	0.7582	NPC188163
Intermediate Similarity	0.7582	NPC213206
Intermediate Similarity	0.7582	NPC474915
Intermediate Similarity	0.758	NPC130941
Intermediate Similarity	0.7561	NPC189470
Intermediate Similarity	0.756	NPC251580
Intermediate Similarity	0.756	NPC12424
Intermediate Similarity	0.756	NPC129518
Intermediate Similarity	0.756	NPC41376
Intermediate Similarity	0.7547	NPC76213
Intermediate Similarity	0.7547	NPC277669
Intermediate Similarity	0.7543	NPC60295
Intermediate Similarity	0.7543	NPC191132
Intermediate Similarity	0.7535	NPC321133
Intermediate Similarity	0.7532	NPC103379
Intermediate Similarity	0.7532	NPC477565
Intermediate Similarity	0.7531	NPC476572
Intermediate Similarity	0.753	NPC204947
Intermediate Similarity	0.7516	NPC325871
Intermediate Similarity	0.7516	NPC99659
Intermediate Similarity	0.7516	NPC76079
Intermediate Similarity	0.7515	NPC169743
Intermediate Similarity	0.75	NPC253429
Intermediate Similarity	0.7485	NPC216816
Intermediate Similarity	0.7471	NPC293093
Intermediate Similarity	0.747	NPC240841
Intermediate Similarity	0.747	NPC250846
Intermediate Similarity	0.747	NPC317272
Intermediate Similarity	0.747	NPC256012
Intermediate Similarity	0.747	NPC42549
Intermediate Similarity	0.747	NPC268503
Intermediate Similarity	0.7469	NPC31311
Intermediate Similarity	0.7469	NPC234392
Intermediate Similarity	0.7456	NPC477020
Intermediate Similarity	0.7456	NPC192135
Intermediate Similarity	0.7456	NPC66341
Intermediate Similarity	0.744	NPC6152
Intermediate Similarity	0.744	NPC26240
Intermediate Similarity	0.744	NPC477562
Intermediate Similarity	0.744	NPC69712
Intermediate Similarity	0.7439	NPC306902
Intermediate Similarity	0.7439	NPC27410
Intermediate Similarity	0.7439	NPC477559
Intermediate Similarity	0.7439	NPC266753
Intermediate Similarity	0.7439	NPC166014
Intermediate Similarity	0.7439	NPC232924
Intermediate Similarity	0.7439	NPC160298
Intermediate Similarity	0.7414	NPC16357
Intermediate Similarity	0.7414	NPC95426
Intermediate Similarity	0.7414	NPC302245
Intermediate Similarity	0.7401	NPC476565
Intermediate Similarity	0.7394	NPC60186
Intermediate Similarity	0.7389	NPC185838
Intermediate Similarity	0.7375	NPC151895
Intermediate Similarity	0.7375	NPC192768
Intermediate Similarity	0.7375	NPC220858
Intermediate Similarity	0.7375	NPC97221
Intermediate Similarity	0.7375	NPC88249
Intermediate Similarity	0.7371	NPC139783
Intermediate Similarity	0.7371	NPC65312
Intermediate Similarity	0.7356	NPC302275
Intermediate Similarity	0.7355	NPC323204
Intermediate Similarity	0.7351	NPC160692
Intermediate Similarity	0.7349	NPC1229
Intermediate Similarity	0.7345	NPC259350
Intermediate Similarity	0.7345	NPC223236
Intermediate Similarity	0.7337	NPC152212
Intermediate Similarity	0.733	NPC275680
Intermediate Similarity	0.733	NPC22115
Intermediate Similarity	0.7329	NPC328267
Intermediate Similarity	0.7305	NPC39103
Intermediate Similarity	0.7305	NPC276944
Intermediate Similarity	0.7305	NPC238530
Intermediate Similarity	0.7305	NPC232514
Intermediate Similarity	0.7305	NPC225774
Intermediate Similarity	0.7305	NPC2770
Intermediate Similarity	0.7299	NPC42663
Intermediate Similarity	0.7299	NPC311973
Intermediate Similarity	0.7299	NPC290005
Intermediate Similarity	0.7299	NPC73492
Intermediate Similarity	0.7299	NPC182052
Intermediate Similarity	0.7299	NPC185639
Intermediate Similarity	0.7299	NPC90998
Intermediate Similarity	0.7299	NPC7715
Intermediate Similarity	0.7299	NPC54654
Intermediate Similarity	0.7299	NPC104196
Intermediate Similarity	0.7299	NPC8836
Intermediate Similarity	0.7299	NPC328155
Intermediate Similarity	0.7299	NPC229373
Intermediate Similarity	0.7299	NPC299990
Intermediate Similarity	0.7299	NPC258657

Drug Structure

NPD7598 OpenBabel08211712022D 35 39 0 0 1 0 0 0 0 0999 V2000 -2.5714 1.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0714 1.8955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9915 -0.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4286 -2.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0714 0.1635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9286 -1.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4286 -2.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5714 -0.7025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5714 1.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4286 -0.7025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0714 -1.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5714 -0.7025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5714 1.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8587 1.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8587 0.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4286 2.7616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3736 1.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4286 2.7616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4835 1.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8587 1.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7174 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5714 1.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4286 -0.7025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0714 0.1635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9286 1.8955 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0000 1.9831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8587 0.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0714 0.1635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4286 1.0295 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4286 1.0295 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7174 -0.9915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0714 1.8955 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 -0.9915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5761 -1.4873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 22 1 0 0 0 0 3 34 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 23 2 0 0 0 0 11 23 1 0 0 0 0 12 24 2 0 0 0 0 13 24 1 0 0 0 0 14 15 2 0 0 0 0 14 26 1 0 0 0 0 15 28 1 0 0 0 0 16 18 1 0 0 0 0 16 25 1 0 0 0 0 17 19 1 0 0 0 0 17 25 1 0 0 0 0 18 33 1 0 0 0 0 19 33 1 0 0 0 0 20 26 2 0 0 0 0 20 27 1 0 0 0 0 21 27 1 0 0 0 0 21 32 1 0 0 0 0 22 26 1 0 0 0 0 23 29 1 0 0 0 0 24 29 1 0 0 0 0 25 30 1 0 0 0 0 27 28 2 0 0 0 0 28 34 1 0 0 0 0 29 31 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 6 0 0 0 31 33 1 6 0 0 0 32 35 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000800
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	188927
ChEBI
CAS Number

Drug Properties

Molecular Weight	454.30
ALogP	-0.9651
MLogP	4.54
XLogP	10.613
HDA	2
HBD	1
Rotatable Bonds	11
TPSA	24.5
RO5 Violation	1