NPASS drugs

Drug Information

Drug ID:	NPD2458
Drug Name:	Safinamide Mesylate
Molecular Formula:	C17H19FN2O2.CH4O3S
Canonical SMILES:	CS(=O)(=O)O.OC(=N)[C@@H](NCc1ccc(cc1)OCc1cccc(c1)F)C
Standard InCHI:	InChI=1S/C17H19FN2O2.CH4O3S/c1-12(17(19)21)20-10-13-5-7-16(8-6-13)22-11-14-3-2-4-15(18)9-14;1-5(2,3)4/h2-9,12,20H,10-11H2,1H3,(H2,19,21);1H3,(H,2,3,4)/t12-;/m0./s1
Standard InCHIKey:	YKOCHIUQOBQIAC-YDALLXLXSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2458

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	124
0.1-0.2	1089
0.2-0.3	7003
0.3-0.4	5752
0.4-0.5	5701
0.5-0.6	9360
0.6-0.7	1664
0.7-0.8	190
0.8-0.85	7
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	0.8357	NPC247018
Intermediate Similarity	0.8357	NPC97870
Intermediate Similarity	0.8357	NPC307123
Intermediate Similarity	0.8082	NPC212850
Intermediate Similarity	0.8082	NPC83289
Intermediate Similarity	0.8082	NPC189724
Intermediate Similarity	0.8043	NPC328267
Intermediate Similarity	0.7987	NPC233926
Intermediate Similarity	0.7929	NPC320242
Intermediate Similarity	0.7908	NPC47672
Intermediate Similarity	0.7883	NPC263835
Intermediate Similarity	0.7867	NPC247298
Intermediate Similarity	0.7763	NPC245974
Intermediate Similarity	0.7761	NPC26524
Intermediate Similarity	0.7727	NPC207824
Intermediate Similarity	0.7727	NPC60538
Intermediate Similarity	0.7724	NPC471953
Intermediate Similarity	0.7724	NPC274732
Intermediate Similarity	0.7714	NPC471314
Intermediate Similarity	0.7714	NPC471315
Intermediate Similarity	0.7681	NPC43275
Intermediate Similarity	0.7676	NPC141739
Intermediate Similarity	0.7676	NPC136112
Intermediate Similarity	0.7643	NPC156311
Intermediate Similarity	0.7628	NPC76213
Intermediate Similarity	0.7628	NPC277669
Intermediate Similarity	0.7606	NPC62101
Intermediate Similarity	0.7606	NPC95733
Intermediate Similarity	0.7584	NPC318591
Intermediate Similarity	0.7584	NPC231163
Intermediate Similarity	0.7554	NPC256369
Intermediate Similarity	0.7552	NPC29477
Intermediate Similarity	0.7535	NPC211218
Intermediate Similarity	0.7532	NPC477564
Intermediate Similarity	0.7532	NPC2295
Intermediate Similarity	0.75	NPC160120
Intermediate Similarity	0.75	NPC471308
Intermediate Similarity	0.75	NPC53596
Intermediate Similarity	0.75	NPC17388
Intermediate Similarity	0.75	NPC289330
Intermediate Similarity	0.7483	NPC470392
Intermediate Similarity	0.7469	NPC254700
Intermediate Similarity	0.7467	NPC253429
Intermediate Similarity	0.7467	NPC214988
Intermediate Similarity	0.7448	NPC172403
Intermediate Similarity	0.7434	NPC204546
Intermediate Similarity	0.7432	NPC267237
Intermediate Similarity	0.7413	NPC217277
Intermediate Similarity	0.7403	NPC294249
Intermediate Similarity	0.7397	NPC471306
Intermediate Similarity	0.7397	NPC471321
Intermediate Similarity	0.7391	NPC79328
Intermediate Similarity	0.7388	NPC97811
Intermediate Similarity	0.7376	NPC321133
Intermediate Similarity	0.7365	NPC475215
Intermediate Similarity	0.7365	NPC108434
Intermediate Similarity	0.7358	NPC206372
Intermediate Similarity	0.7358	NPC203424
Intermediate Similarity	0.7355	NPC185838
Intermediate Similarity	0.7343	NPC298486
Intermediate Similarity	0.7338	NPC78530
Intermediate Similarity	0.7333	NPC237227
Intermediate Similarity	0.7329	NPC37205
Intermediate Similarity	0.7329	NPC160931
Intermediate Similarity	0.7325	NPC76412
Intermediate Similarity	0.7324	NPC318357
Intermediate Similarity	0.7317	NPC475393
Intermediate Similarity	0.7315	NPC160692
Intermediate Similarity	0.7305	NPC283760
Intermediate Similarity	0.7299	NPC283207
Intermediate Similarity	0.7278	NPC258222
Intermediate Similarity	0.7267	NPC287757
Intermediate Similarity	0.7267	NPC319320
Intermediate Similarity	0.7266	NPC303370
Intermediate Similarity	0.7261	NPC476151
Intermediate Similarity	0.7261	NPC324081
Intermediate Similarity	0.7261	NPC179825
Intermediate Similarity	0.7261	NPC191376
Intermediate Similarity	0.7261	NPC321505
Intermediate Similarity	0.726	NPC218323
Intermediate Similarity	0.726	NPC301713
Intermediate Similarity	0.7255	NPC314682
Intermediate Similarity	0.7255	NPC168861
Intermediate Similarity	0.7248	NPC93882
Intermediate Similarity	0.7248	NPC208757
Intermediate Similarity	0.7248	NPC130595
Intermediate Similarity	0.7233	NPC13397
Intermediate Similarity	0.7229	NPC195392
Intermediate Similarity	0.7222	NPC29647
Intermediate Similarity	0.7215	NPC246587
Intermediate Similarity	0.7215	NPC135538
Intermediate Similarity	0.7215	NPC24233
Intermediate Similarity	0.7215	NPC428
Intermediate Similarity	0.7215	NPC147390
Intermediate Similarity	0.7215	NPC476571
Intermediate Similarity	0.7214	NPC82963
Intermediate Similarity	0.7212	NPC124433
Intermediate Similarity	0.7212	NPC293871
Intermediate Similarity	0.7208	NPC188163
Intermediate Similarity	0.7208	NPC328750
Intermediate Similarity	0.7208	NPC323204
Intermediate Similarity	0.7208	NPC474915
Intermediate Similarity	0.7208	NPC213206
Intermediate Similarity	0.7205	NPC315257
Intermediate Similarity	0.72	NPC6854
Intermediate Similarity	0.72	NPC313737
Intermediate Similarity	0.72	NPC285078
Intermediate Similarity	0.7197	NPC132771
Intermediate Similarity	0.7192	NPC318965
Intermediate Similarity	0.7181	NPC255550
Intermediate Similarity	0.7181	NPC114102
Intermediate Similarity	0.7181	NPC308885
Intermediate Similarity	0.7172	NPC255253
Intermediate Similarity	0.717	NPC103379
Intermediate Similarity	0.717	NPC477565
Intermediate Similarity	0.7169	NPC284183
Intermediate Similarity	0.7169	NPC4138
Intermediate Similarity	0.7169	NPC121275
Intermediate Similarity	0.7169	NPC209377
Intermediate Similarity	0.7168	NPC235194
Intermediate Similarity	0.7164	NPC42383
Intermediate Similarity	0.7163	NPC323948
Intermediate Similarity	0.7163	NPC38458
Intermediate Similarity	0.7163	NPC311737
Intermediate Similarity	0.716	NPC80129
Intermediate Similarity	0.716	NPC187022
Intermediate Similarity	0.7152	NPC277857
Intermediate Similarity	0.7152	NPC218530
Intermediate Similarity	0.7152	NPC115144
Intermediate Similarity	0.7143	NPC213
Intermediate Similarity	0.7143	NPC10286
Intermediate Similarity	0.7133	NPC41801
Intermediate Similarity	0.7133	NPC214869
Intermediate Similarity	0.7126	NPC81247
Intermediate Similarity	0.7126	NPC476573
Intermediate Similarity	0.7126	NPC35627
Intermediate Similarity	0.7126	NPC56887
Intermediate Similarity	0.7126	NPC193853
Intermediate Similarity	0.7126	NPC223077
Intermediate Similarity	0.7124	NPC193528
Intermediate Similarity	0.7117	NPC203784
Intermediate Similarity	0.7117	NPC126519
Intermediate Similarity	0.7117	NPC170503
Intermediate Similarity	0.7105	NPC11147
Intermediate Similarity	0.7101	NPC21890
Intermediate Similarity	0.7101	NPC166837
Intermediate Similarity	0.7101	NPC164608
Intermediate Similarity	0.7099	NPC56635
Intermediate Similarity	0.7097	NPC470925
Intermediate Similarity	0.7095	NPC251571
Intermediate Similarity	0.7078	NPC211468
Intermediate Similarity	0.7078	NPC170170
Intermediate Similarity	0.7078	NPC219233
Intermediate Similarity	0.7071	NPC118202
Intermediate Similarity	0.7069	NPC315542
Intermediate Similarity	0.7067	NPC326966
Intermediate Similarity	0.7055	NPC307020
Intermediate Similarity	0.7047	NPC325651
Intermediate Similarity	0.7047	NPC155838
Intermediate Similarity	0.7042	NPC137096
Intermediate Similarity	0.7037	NPC470393
Intermediate Similarity	0.7032	NPC323123
Intermediate Similarity	0.703	NPC22014
Intermediate Similarity	0.703	NPC7393
Intermediate Similarity	0.7025	NPC9373
Intermediate Similarity	0.7024	NPC268503
Intermediate Similarity	0.7024	NPC42549
Intermediate Similarity	0.7024	NPC256012
Intermediate Similarity	0.7024	NPC250846
Intermediate Similarity	0.7024	NPC317272
Intermediate Similarity	0.7024	NPC240841
Intermediate Similarity	0.7021	NPC317254
Intermediate Similarity	0.702	NPC118419
Intermediate Similarity	0.7019	NPC97221
Intermediate Similarity	0.7019	NPC220858
Intermediate Similarity	0.7019	NPC151895
Intermediate Similarity	0.7019	NPC192768
Intermediate Similarity	0.7019	NPC88249
Intermediate Similarity	0.7013	NPC14600
Intermediate Similarity	0.7013	NPC204848
Intermediate Similarity	0.7013	NPC471316
Intermediate Similarity	0.7013	NPC312770
Intermediate Similarity	0.7013	NPC160607
Intermediate Similarity	0.7013	NPC41473
Intermediate Similarity	0.7012	NPC247639
Intermediate Similarity	0.7012	NPC25084
Intermediate Similarity	0.7006	NPC470472
Intermediate Similarity	0.7006	NPC233650
Intermediate Similarity	0.7006	NPC136860
Intermediate Similarity	0.7006	NPC128019
Intermediate Similarity	0.7006	NPC476567
Intermediate Similarity	0.7006	NPC135349
Intermediate Similarity	0.7	NPC109925
Intermediate Similarity	0.7	NPC35961
Intermediate Similarity	0.7	NPC52029
Intermediate Similarity	0.7	NPC160193
Intermediate Similarity	0.7	NPC195749
Remote Similarity	0.6993	NPC470471
Remote Similarity	0.6987	NPC474128
Remote Similarity	0.698	NPC186898

Drug Structure

NPD2458 OpenBabel08211702172D 31 31 0 0 1 0 0 0 0 0999 V2000 2.2321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -4.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3923 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3923 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3923 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3923 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8923 -0.6340 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 14 1 0 0 0 0 4 15 2 0 0 0 0 5 7 1 0 0 0 0 5 13 2 0 0 0 0 6 8 2 0 0 0 0 6 13 1 0 0 0 0 7 16 2 0 0 0 0 8 16 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 10 20 1 0 0 0 0 11 14 1 0 0 0 0 11 22 1 0 0 0 0 12 1 1 6 0 0 0 12 17 1 0 0 0 0 12 20 1 0 0 0 0 15 18 1 0 0 0 0 16 22 1 0 0 0 0 17 19 2 0 0 0 0 17 21 1 0 0 0 0 19 28 1 0 0 0 0 20 29 1 0 0 0 0 21 30 1 0 0 0 0 23 27 1 0 0 0 0 24 27 1 0 0 0 0 24 31 1 0 0 0 0 25 27 2 0 0 0 0 26 27 2 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	302.14
ALogP	-0.259
MLogP	2.78
XLogP	4.203
HDA	3
HBD	3
Rotatable Bonds	10
TPSA	65.34
RO5 Violation	0