NPASS drugs

Drug Information

Drug ID:	NPD7253
Drug Name:	Siponimod
Molecular Formula:	C29H35F3N2O3
Canonical SMILES:	CCc1cc(ccc1CN1CC(C1)C(=O)O)/C(=N/OCc1ccc(c(c1)C(F)(F)F)C1CCCCC1)/C
Standard InCHI:	InChI=1S/C29H35F3N2O3/c1-3-21-14-23(10-11-24(21)15-34-16-25(17-34)28(35)36)19(2)33-37-18-20-9-12-26(22-7-5-4-6-8-22)27(13-20)29(30,31)32/h9-14,22,25H,3-8,15-18H2,1-2H3,(H,35,36)/b33-19+
Standard InCHIKey:	KIHYPELVXPAIDH-HNSNBQBZSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7253

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	105
0.1-0.2	794
0.2-0.3	2463
0.3-0.4	8990
0.4-0.5	13453
0.5-0.6	4758
0.6-0.7	325
0.7-0.8	2
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	0.7123	NPC473938
Intermediate Similarity	0.7006	NPC473922
Remote Similarity	0.6959	NPC4974
Remote Similarity	0.6918	NPC328824
Remote Similarity	0.6918	NPC475578
Remote Similarity	0.6871	NPC109151
Remote Similarity	0.6863	NPC313663
Remote Similarity	0.6832	NPC476757
Remote Similarity	0.6818	NPC132847
Remote Similarity	0.6797	NPC246913
Remote Similarity	0.6667	NPC275839
Remote Similarity	0.6667	NPC292758
Remote Similarity	0.6667	NPC65855
Remote Similarity	0.6647	NPC93343
Remote Similarity	0.6646	NPC153007
Remote Similarity	0.6645	NPC199738
Remote Similarity	0.6645	NPC210950
Remote Similarity	0.6626	NPC254798
Remote Similarity	0.6626	NPC94602
Remote Similarity	0.6619	NPC211551
Remote Similarity	0.6575	NPC105141
Remote Similarity	0.6575	NPC242764
Remote Similarity	0.6538	NPC3202
Remote Similarity	0.6531	NPC45794
Remote Similarity	0.6522	NPC318154
Remote Similarity	0.6522	NPC475128
Remote Similarity	0.6513	NPC47667
Remote Similarity	0.6503	NPC95126
Remote Similarity	0.6503	NPC475002
Remote Similarity	0.6494	NPC476749
Remote Similarity	0.6491	NPC476750
Remote Similarity	0.6486	NPC254233
Remote Similarity	0.6474	NPC278887
Remote Similarity	0.6471	NPC33168
Remote Similarity	0.6467	NPC316896
Remote Similarity	0.6467	NPC273830
Remote Similarity	0.6463	NPC212891
Remote Similarity	0.6454	NPC142326
Remote Similarity	0.6454	NPC94751
Remote Similarity	0.645	NPC217801
Remote Similarity	0.6449	NPC469481
Remote Similarity	0.6447	NPC285394
Remote Similarity	0.6438	NPC221275
Remote Similarity	0.6433	NPC244866
Remote Similarity	0.6415	NPC478140
Remote Similarity	0.6402	NPC260194
Remote Similarity	0.6402	NPC44649
Remote Similarity	0.6389	NPC133308
Remote Similarity	0.6374	NPC235460
Remote Similarity	0.6364	NPC473541
Remote Similarity	0.6357	NPC19856
Remote Similarity	0.6351	NPC470544
Remote Similarity	0.6349	NPC102008
Remote Similarity	0.6345	NPC471188
Remote Similarity	0.6338	NPC191215
Remote Similarity	0.6338	NPC274089
Remote Similarity	0.6316	NPC474862
Remote Similarity	0.6309	NPC470545
Remote Similarity	0.6306	NPC89769
Remote Similarity	0.6306	NPC259665
Remote Similarity	0.6306	NPC126859
Remote Similarity	0.6301	NPC476231
Remote Similarity	0.6294	NPC21929
Remote Similarity	0.6292	NPC158277
Remote Similarity	0.6291	NPC45777
Remote Similarity	0.6291	NPC477061
Remote Similarity	0.6291	NPC133389
Remote Similarity	0.6291	NPC190663
Remote Similarity	0.6291	NPC183339
Remote Similarity	0.6291	NPC234337
Remote Similarity	0.6289	NPC184437
Remote Similarity	0.6289	NPC90693
Remote Similarity	0.6289	NPC64897
Remote Similarity	0.6282	NPC66177
Remote Similarity	0.6282	NPC268763
Remote Similarity	0.6282	NPC8305
Remote Similarity	0.6275	NPC35996
Remote Similarity	0.6275	NPC273336
Remote Similarity	0.6275	NPC182333
Remote Similarity	0.6273	NPC77992
Remote Similarity	0.627	NPC327699
Remote Similarity	0.6267	NPC470546
Remote Similarity	0.6266	NPC246079
Remote Similarity	0.6266	NPC326966
Remote Similarity	0.625	NPC471309
Remote Similarity	0.625	NPC474811
Remote Similarity	0.625	NPC49577
Remote Similarity	0.625	NPC76785
Remote Similarity	0.625	NPC9687
Remote Similarity	0.625	NPC293377
Remote Similarity	0.625	NPC476102
Remote Similarity	0.625	NPC260045
Remote Similarity	0.625	NPC475318
Remote Similarity	0.625	NPC151706
Remote Similarity	0.625	NPC475598
Remote Similarity	0.625	NPC90194
Remote Similarity	0.625	NPC118099
Remote Similarity	0.625	NPC79465
Remote Similarity	0.625	NPC474787
Remote Similarity	0.625	NPC273907
Remote Similarity	0.625	NPC474855
Remote Similarity	0.6242	NPC124802
Remote Similarity	0.6234	NPC307139
Remote Similarity	0.6234	NPC77691
Remote Similarity	0.6233	NPC66208
Remote Similarity	0.6228	NPC132771
Remote Similarity	0.6228	NPC13470
Remote Similarity	0.6214	NPC133809
Remote Similarity	0.6214	NPC128248
Remote Similarity	0.6214	NPC136810
Remote Similarity	0.6211	NPC127741
Remote Similarity	0.6209	NPC160493
Remote Similarity	0.6209	NPC317474
Remote Similarity	0.6209	NPC84281
Remote Similarity	0.6209	NPC293831
Remote Similarity	0.6209	NPC369
Remote Similarity	0.6209	NPC291027
Remote Similarity	0.6209	NPC169485
Remote Similarity	0.6209	NPC213126
Remote Similarity	0.6207	NPC133470
Remote Similarity	0.6207	NPC289776
Remote Similarity	0.6207	NPC191863
Remote Similarity	0.6199	NPC26601
Remote Similarity	0.6197	NPC472221
Remote Similarity	0.6197	NPC472222
Remote Similarity	0.6196	NPC243162
Remote Similarity	0.6196	NPC239770
Remote Similarity	0.6196	NPC150712
Remote Similarity	0.6194	NPC472414
Remote Similarity	0.6184	NPC80150
Remote Similarity	0.6184	NPC326232
Remote Similarity	0.6184	NPC476183
Remote Similarity	0.6182	NPC266741
Remote Similarity	0.6181	NPC27252
Remote Similarity	0.6181	NPC472979
Remote Similarity	0.6178	NPC296712
Remote Similarity	0.6178	NPC40488
Remote Similarity	0.6171	NPC189116
Remote Similarity	0.6169	NPC471314
Remote Similarity	0.6169	NPC471315
Remote Similarity	0.6169	NPC472415
Remote Similarity	0.6164	NPC42423
Remote Similarity	0.6164	NPC319579
Remote Similarity	0.6163	NPC207675
Remote Similarity	0.6163	NPC212699
Remote Similarity	0.6159	NPC3371
Remote Similarity	0.6159	NPC314992
Remote Similarity	0.6159	NPC310467
Remote Similarity	0.6159	NPC468984
Remote Similarity	0.6154	NPC471186
Remote Similarity	0.6154	NPC243601
Remote Similarity	0.6154	NPC65310
Remote Similarity	0.6149	NPC73644
Remote Similarity	0.6148	NPC471307
Remote Similarity	0.6148	NPC74936
Remote Similarity	0.6148	NPC159178
Remote Similarity	0.6148	NPC172128
Remote Similarity	0.6148	NPC141139
Remote Similarity	0.6148	NPC78041
Remote Similarity	0.6148	NPC121872
Remote Similarity	0.6148	NPC209764
Remote Similarity	0.6145	NPC66573
Remote Similarity	0.6145	NPC81026
Remote Similarity	0.6144	NPC476184
Remote Similarity	0.6144	NPC476281
Remote Similarity	0.6144	NPC71684
Remote Similarity	0.6138	NPC149455
Remote Similarity	0.6138	NPC472982
Remote Similarity	0.6138	NPC64642
Remote Similarity	0.6136	NPC477975
Remote Similarity	0.6133	NPC2265
Remote Similarity	0.6129	NPC307020
Remote Similarity	0.6127	NPC471317
Remote Similarity	0.6124	NPC469915
Remote Similarity	0.6121	NPC470925
Remote Similarity	0.612	NPC475962
Remote Similarity	0.6117	NPC471754
Remote Similarity	0.6117	NPC206211
Remote Similarity	0.6117	NPC324251
Remote Similarity	0.6117	NPC275170
Remote Similarity	0.6117	NPC317882
Remote Similarity	0.6117	NPC473400
Remote Similarity	0.6117	NPC473300
Remote Similarity	0.6117	NPC453583
Remote Similarity	0.6117	NPC475336
Remote Similarity	0.6117	NPC306001
Remote Similarity	0.6117	NPC471629
Remote Similarity	0.6115	NPC5486
Remote Similarity	0.6115	NPC311242
Remote Similarity	0.6114	NPC216816
Remote Similarity	0.6114	NPC221864
Remote Similarity	0.6111	NPC476227
Remote Similarity	0.6111	NPC327481
Remote Similarity	0.6107	NPC33742
Remote Similarity	0.6105	NPC18614
Remote Similarity	0.6101	NPC183722
Remote Similarity	0.6099	NPC228400
Remote Similarity	0.6099	NPC214200
Remote Similarity	0.6099	NPC469457
Remote Similarity	0.6096	NPC273837

Drug Structure

NPD7253 OpenBabel08211711362D 38 41 0 0 1 0 0 0 0 0999 V2000 -2.4836 1.1907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2779 -1.3789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2247 0.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2982 1.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0394 0.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5911 2.1058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0735 0.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6252 1.8470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7274 1.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3461 -1.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3801 -2.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6933 1.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1757 -0.6025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8978 -0.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7071 -1.7071 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 -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5027 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5708 -0.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4686 0.1046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9319 -0.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3664 0.8811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6049 -0.9306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6730 -1.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -10.4004 0.6223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1416 -0.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7071 0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8487 -1.0508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8147 -1.3096 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -11.5558 -0.3437 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -10.5899 -2.0167 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.8296 0.2941 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4483 1.6730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6730 0.4483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7956 0.5529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3801 1.1554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 19 1 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 22 1 0 0 0 0 8 22 1 0 0 0 0 9 12 2 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 23 2 0 0 0 0 11 24 2 0 0 0 0 12 26 1 0 0 0 0 13 20 2 0 0 0 0 13 27 1 0 0 0 0 14 21 2 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 15 34 1 0 0 0 0 16 25 1 0 0 0 0 16 34 1 0 0 0 0 17 25 1 0 0 0 0 17 34 1 0 0 0 0 18 20 1 0 0 0 0 18 37 1 0 0 0 0 19 23 1 0 0 0 0 19 33 2 0 0 0 0 21 24 1 0 0 0 0 22 26 1 0 0 0 0 25 28 1 0 0 0 0 26 27 2 0 0 0 0 27 29 1 0 0 0 0 28 35 2 0 0 0 0 28 36 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 33 37 1 0 0 0 0 36 38 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL003649
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	46700777
ChEBI
CAS Number

Drug Properties

Molecular Weight	516.26
ALogP	0.1714
MLogP	3.77
XLogP	9.137
HDA	3
HBD	1
Rotatable Bonds	16
TPSA	62.13
RO5 Violation	1