NPASS drugs

Drug Information

Drug ID:	NPD2874
Drug Name:	Raxatrigine
Molecular Formula:	C18H19FN2O2
Canonical SMILES:	OC(=N)[C@@H]1CC[C@@H](N1)c1ccc(cc1)OCc1ccccc1F
Standard InCHI:	InChI=1S/C18H19FN2O2/c19-15-4-2-1-3-13(15)11-23-14-7-5-12(6-8-14)16-9-10-17(21-16)18(20)22/h1-8,16-17,21H,9-11H2,(H2,20,22)/t16-,17+/m1/s1
Standard InCHIKey:	JESCETIFNOFKEU-SJORKVTESA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2874

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	167
0.1-0.2	1123
0.2-0.3	6154
0.3-0.4	6394
0.4-0.5	5852
0.5-0.6	9373
0.6-0.7	1659
0.7-0.8	165
0.8-0.85	3
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	0.8069	NPC307123
Intermediate Similarity	0.8069	NPC97870
Intermediate Similarity	0.8069	NPC247018
Intermediate Similarity	0.7815	NPC189724
Intermediate Similarity	0.7815	NPC212850
Intermediate Similarity	0.7815	NPC83289
Intermediate Similarity	0.7762	NPC328267
Intermediate Similarity	0.7736	NPC233926
Intermediate Similarity	0.7707	NPC60538
Intermediate Similarity	0.7707	NPC207824
Intermediate Similarity	0.7703	NPC208757
Intermediate Similarity	0.7658	NPC47672
Intermediate Similarity	0.7655	NPC320242
Intermediate Similarity	0.7647	NPC204546
Intermediate Similarity	0.764	NPC160931
Intermediate Similarity	0.764	NPC37205
Intermediate Similarity	0.7613	NPC247298
Intermediate Similarity	0.761	NPC76213
Intermediate Similarity	0.761	NPC277669
Intermediate Similarity	0.7606	NPC263835
Intermediate Similarity	0.7586	NPC283207
Intermediate Similarity	0.7569	NPC471314
Intermediate Similarity	0.7569	NPC471315
Intermediate Similarity	0.7561	NPC254700
Intermediate Similarity	0.7516	NPC245974
Intermediate Similarity	0.7482	NPC26524
Intermediate Similarity	0.7415	NPC136112
Intermediate Similarity	0.7415	NPC141739
Intermediate Similarity	0.7413	NPC43275
Intermediate Similarity	0.7407	NPC156311
Intermediate Similarity	0.7407	NPC477564
Intermediate Similarity	0.7407	NPC2295
Intermediate Similarity	0.7378	NPC79328
Intermediate Similarity	0.7353	NPC475215
Intermediate Similarity	0.7353	NPC108434
Intermediate Similarity	0.7351	NPC471953
Intermediate Similarity	0.7351	NPC274732
Intermediate Similarity	0.7347	NPC62101
Intermediate Similarity	0.7347	NPC95733
Intermediate Similarity	0.7342	NPC185838
Intermediate Similarity	0.7338	NPC253429
Intermediate Similarity	0.7338	NPC318591
Intermediate Similarity	0.7338	NPC193528
Intermediate Similarity	0.7338	NPC231163
Intermediate Similarity	0.7338	NPC214988
Intermediate Similarity	0.732	NPC11147
Intermediate Similarity	0.7305	NPC475393
Intermediate Similarity	0.7305	NPC124433
Intermediate Similarity	0.7305	NPC293871
Intermediate Similarity	0.7303	NPC267237
Intermediate Similarity	0.7297	NPC29477
Intermediate Similarity	0.7279	NPC211218
Intermediate Similarity	0.7278	NPC294249
Intermediate Similarity	0.725	NPC191376
Intermediate Similarity	0.725	NPC321505
Intermediate Similarity	0.725	NPC179825
Intermediate Similarity	0.7244	NPC314682
Intermediate Similarity	0.7241	NPC289330
Intermediate Similarity	0.7241	NPC160120
Intermediate Similarity	0.7241	NPC53596
Intermediate Similarity	0.7241	NPC321133
Intermediate Similarity	0.7241	NPC471308
Intermediate Similarity	0.7241	NPC17388
Intermediate Similarity	0.7237	NPC470392
Intermediate Similarity	0.7237	NPC118419
Intermediate Similarity	0.7229	NPC22014
Intermediate Similarity	0.7219	NPC195392
Intermediate Similarity	0.7212	NPC29647
Intermediate Similarity	0.7208	NPC237227
Intermediate Similarity	0.7205	NPC246587
Intermediate Similarity	0.7205	NPC24233
Intermediate Similarity	0.7205	NPC135538
Intermediate Similarity	0.7205	NPC476571
Intermediate Similarity	0.7205	NPC428
Intermediate Similarity	0.7205	NPC147390
Intermediate Similarity	0.7202	NPC233650
Intermediate Similarity	0.72	NPC172403
Intermediate Similarity	0.7197	NPC213206
Intermediate Similarity	0.7197	NPC188163
Intermediate Similarity	0.7197	NPC474915
Intermediate Similarity	0.7197	NPC328750
Intermediate Similarity	0.7192	NPC318357
Intermediate Similarity	0.7179	NPC211468
Intermediate Similarity	0.7179	NPC219233
Intermediate Similarity	0.7179	NPC170170
Intermediate Similarity	0.7172	NPC256369
Intermediate Similarity	0.7162	NPC217277
Intermediate Similarity	0.716	NPC121275
Intermediate Similarity	0.716	NPC4138
Intermediate Similarity	0.716	NPC284183
Intermediate Similarity	0.716	NPC134858
Intermediate Similarity	0.716	NPC209377
Intermediate Similarity	0.7152	NPC187022
Intermediate Similarity	0.7152	NPC319320
Intermediate Similarity	0.7152	NPC471321
Intermediate Similarity	0.7152	NPC80129
Intermediate Similarity	0.7152	NPC471306
Intermediate Similarity	0.7152	NPC287757
Intermediate Similarity	0.7143	NPC476151
Intermediate Similarity	0.7143	NPC324081
Intermediate Similarity	0.7134	NPC203424
Intermediate Similarity	0.7134	NPC206372
Intermediate Similarity	0.7134	NPC323123
Intermediate Similarity	0.7122	NPC97811
Intermediate Similarity	0.7118	NPC35627
Intermediate Similarity	0.7118	NPC56887
Intermediate Similarity	0.7118	NPC193853
Intermediate Similarity	0.7118	NPC223077
Intermediate Similarity	0.7118	NPC476573
Intermediate Similarity	0.7118	NPC81247
Intermediate Similarity	0.7117	NPC13397
Intermediate Similarity	0.7108	NPC147091
Intermediate Similarity	0.7108	NPC203784
Intermediate Similarity	0.7108	NPC126519
Intermediate Similarity	0.7108	NPC170503
Intermediate Similarity	0.7107	NPC78530
Intermediate Similarity	0.7099	NPC76412
Intermediate Similarity	0.7099	NPC475959
Intermediate Similarity	0.7095	NPC298486
Intermediate Similarity	0.7093	NPC152212
Intermediate Similarity	0.7091	NPC315257
Intermediate Similarity	0.7089	NPC470925
Intermediate Similarity	0.7089	NPC323204
Intermediate Similarity	0.7083	NPC82963
Intermediate Similarity	0.7078	NPC160692
Intermediate Similarity	0.7076	NPC210140
Intermediate Similarity	0.7076	NPC150879
Intermediate Similarity	0.707	NPC476989
Intermediate Similarity	0.7067	NPC318965
Intermediate Similarity	0.7066	NPC129603
Intermediate Similarity	0.7062	NPC476575
Intermediate Similarity	0.7055	NPC477565
Intermediate Similarity	0.7055	NPC283760
Intermediate Similarity	0.7055	NPC103379
Intermediate Similarity	0.7055	NPC258222
Intermediate Similarity	0.7055	NPC219162
Intermediate Similarity	0.7047	NPC255253
Intermediate Similarity	0.7034	NPC38458
Intermediate Similarity	0.7034	NPC311737
Intermediate Similarity	0.7032	NPC218530
Intermediate Similarity	0.703	NPC26601
Intermediate Similarity	0.7025	NPC168861
Intermediate Similarity	0.7024	NPC7393
Intermediate Similarity	0.702	NPC218323
Intermediate Similarity	0.702	NPC301713
Intermediate Similarity	0.7019	NPC313414
Intermediate Similarity	0.7018	NPC256012
Intermediate Similarity	0.7018	NPC268503
Intermediate Similarity	0.7018	NPC240841
Intermediate Similarity	0.7018	NPC42549
Intermediate Similarity	0.7018	NPC304659
Intermediate Similarity	0.7018	NPC317272
Intermediate Similarity	0.7018	NPC250846
Intermediate Similarity	0.7018	NPC86144
Intermediate Similarity	0.7013	NPC93882
Intermediate Similarity	0.7013	NPC130595
Intermediate Similarity	0.7012	NPC97221
Intermediate Similarity	0.7012	NPC151895
Intermediate Similarity	0.7012	NPC220858
Intermediate Similarity	0.7012	NPC274026
Intermediate Similarity	0.7012	NPC192768
Intermediate Similarity	0.7012	NPC88249
Intermediate Similarity	0.7006	NPC25084
Intermediate Similarity	0.7006	NPC247639
Intermediate Similarity	0.7	NPC128019
Intermediate Similarity	0.7	NPC476567
Intermediate Similarity	0.7	NPC136860
Intermediate Similarity	0.7	NPC189470
Remote Similarity	0.6994	NPC109925
Remote Similarity	0.6994	NPC164608
Remote Similarity	0.6982	NPC215829
Remote Similarity	0.6982	NPC97072
Remote Similarity	0.6975	NPC132771
Remote Similarity	0.6972	NPC21890
Remote Similarity	0.6971	NPC477558
Remote Similarity	0.697	NPC476568
Remote Similarity	0.6968	NPC6854
Remote Similarity	0.6968	NPC313737
Remote Similarity	0.6968	NPC285078
Remote Similarity	0.6966	NPC235194
Remote Similarity	0.6966	NPC275132
Remote Similarity	0.6966	NPC315542
Remote Similarity	0.6964	NPC315707
Remote Similarity	0.6964	NPC65490
Remote Similarity	0.6964	NPC40389
Remote Similarity	0.6964	NPC148014
Remote Similarity	0.6964	NPC78359
Remote Similarity	0.6949	NPC267408
Remote Similarity	0.6948	NPC114102
Remote Similarity	0.6946	NPC172765
Remote Similarity	0.6946	NPC127674
Remote Similarity	0.6946	NPC276588
Remote Similarity	0.6946	NPC54379
Remote Similarity	0.6946	NPC469817
Remote Similarity	0.6946	NPC295691
Remote Similarity	0.6946	NPC193949
Remote Similarity	0.6946	NPC39701
Remote Similarity	0.6946	NPC110416
Remote Similarity	0.6946	NPC5238
Remote Similarity	0.6946	NPC204828

Drug Structure

NPD2874 OpenBabel08211702562D 26 28 0 0 1 0 0 0 0 0999 V2000 6.9757 3.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8417 2.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1097 2.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8417 1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -1.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1691 -1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2437 1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1097 1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9757 1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 -0.4067 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6691 -0.7431 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6637 -0.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9757 0.0933 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0704 0.2749 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 -2.2514 -1.4476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 1.5933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0649 0.3795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2079 0.9781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2460 -1.3431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 13 2 0 0 0 0 4 15 2 0 0 0 0 5 7 1 0 0 0 0 5 12 2 0 0 0 0 6 8 2 0 0 0 0 6 12 1 0 0 0 0 7 14 2 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 11 13 1 0 0 0 0 11 23 1 0 0 0 0 13 15 1 0 0 0 0 14 23 1 0 0 0 0 15 19 1 0 0 0 0 16 12 1 1 0 0 0 16 21 1 0 0 0 0 17 18 1 1 0 0 0 17 21 1 0 0 0 0 18 20 2 0 0 0 0 18 22 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 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	314.14
ALogP	-0.9483
MLogP	2.89
XLogP	4.534
HDA	3
HBD	3
Rotatable Bonds	7
TPSA	65.34
RO5 Violation	0