NPASS drugs

Drug Information

Drug ID:	NPD4031
Drug Name:	Indecainide Hydrochloride
Molecular Formula:	C20H24N2O.ClH
Canonical SMILES:	CC(NCCCC1(C(=N)O)c2ccccc2c2c1cccc2)C.Cl
Standard InCHI:	InChI=1S/C20H24N2O.ClH/c1-14(2)22-13-7-12-20(19(21)23)17-10-5-3-8-15(17)16-9-4-6-11-18(16)20;/h3-6,8-11,14,22H,7,12-13H2,1-2H3,(H2,21,23);1H
Standard InCHIKey:	NXNSCUZKMVYAJQ-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4031

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	130
0.1-0.2	828
0.2-0.3	2977
0.3-0.4	11696
0.4-0.5	11768
0.5-0.6	3111
0.6-0.7	370
0.7-0.8	10
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	0.7597	NPC40488
Intermediate Similarity	0.754	NPC109151
Intermediate Similarity	0.746	NPC273830
Intermediate Similarity	0.7364	NPC172128
Intermediate Similarity	0.7206	NPC478140
Intermediate Similarity	0.713	NPC311242
Intermediate Similarity	0.7111	NPC3202
Intermediate Similarity	0.7059	NPC132847
Intermediate Similarity	0.7054	NPC71684
Intermediate Similarity	0.7037	NPC246913
Remote Similarity	0.6992	NPC319579
Remote Similarity	0.6972	NPC472103
Remote Similarity	0.6972	NPC133162
Remote Similarity	0.6957	NPC329430
Remote Similarity	0.6957	NPC161972
Remote Similarity	0.6957	NPC303045
Remote Similarity	0.6917	NPC304761
Remote Similarity	0.6917	NPC226778
Remote Similarity	0.6917	NPC150254
Remote Similarity	0.6917	NPC147000
Remote Similarity	0.6911	NPC65855
Remote Similarity	0.6911	NPC292758
Remote Similarity	0.6903	NPC316108
Remote Similarity	0.6897	NPC25565
Remote Similarity	0.6861	NPC149379
Remote Similarity	0.686	NPC211551
Remote Similarity	0.6842	NPC226438
Remote Similarity	0.6838	NPC475439
Remote Similarity	0.6838	NPC473501
Remote Similarity	0.6838	NPC33168
Remote Similarity	0.6814	NPC470877
Remote Similarity	0.6807	NPC474582
Remote Similarity	0.6803	NPC327481
Remote Similarity	0.6759	NPC192623
Remote Similarity	0.6754	NPC209764
Remote Similarity	0.6754	NPC141139
Remote Similarity	0.6754	NPC471307
Remote Similarity	0.6754	NPC121872
Remote Similarity	0.6754	NPC159178
Remote Similarity	0.6754	NPC78041
Remote Similarity	0.6754	NPC74936
Remote Similarity	0.675	NPC327226
Remote Similarity	0.6738	NPC153007
Remote Similarity	0.6733	NPC93343
Remote Similarity	0.6719	NPC101139
Remote Similarity	0.6691	NPC267237
Remote Similarity	0.669	NPC211468
Remote Similarity	0.669	NPC170170
Remote Similarity	0.669	NPC219233
Remote Similarity	0.6667	NPC58674
Remote Similarity	0.6667	NPC477937
Remote Similarity	0.6667	NPC470544
Remote Similarity	0.6667	NPC473922
Remote Similarity	0.6643	NPC323123
Remote Similarity	0.6641	NPC33742
Remote Similarity	0.6639	NPC56168
Remote Similarity	0.6639	NPC290515
Remote Similarity	0.6639	NPC303611
Remote Similarity	0.6639	NPC226096
Remote Similarity	0.6639	NPC164514
Remote Similarity	0.6639	NPC108606
Remote Similarity	0.6621	NPC311330
Remote Similarity	0.6615	NPC470545
Remote Similarity	0.6614	NPC474584
Remote Similarity	0.6594	NPC126859
Remote Similarity	0.6594	NPC259665
Remote Similarity	0.6594	NPC89769
Remote Similarity	0.6585	NPC474695
Remote Similarity	0.6585	NPC67043
Remote Similarity	0.6581	NPC471309
Remote Similarity	0.6575	NPC475578
Remote Similarity	0.6573	NPC243162
Remote Similarity	0.6569	NPC268763
Remote Similarity	0.6569	NPC8305
Remote Similarity	0.6569	NPC111428
Remote Similarity	0.6569	NPC66177
Remote Similarity	0.6567	NPC35996
Remote Similarity	0.6565	NPC470546
Remote Similarity	0.6552	NPC470926
Remote Similarity	0.6531	NPC264589
Remote Similarity	0.6529	NPC214200
Remote Similarity	0.6529	NPC228400
Remote Similarity	0.6529	NPC469457
Remote Similarity	0.6522	NPC271808
Remote Similarity	0.6518	NPC169016
Remote Similarity	0.6515	NPC283760
Remote Similarity	0.6512	NPC246904
Remote Similarity	0.6508	NPC24777
Remote Similarity	0.6504	NPC194390
Remote Similarity	0.6504	NPC113326
Remote Similarity	0.6504	NPC88267
Remote Similarity	0.6504	NPC224610
Remote Similarity	0.6503	NPC214988
Remote Similarity	0.6491	NPC60408
Remote Similarity	0.6491	NPC471638
Remote Similarity	0.6471	NPC472414
Remote Similarity	0.6471	NPC21959
Remote Similarity	0.6466	NPC476990
Remote Similarity	0.6463	NPC44649
Remote Similarity	0.6463	NPC328824
Remote Similarity	0.6462	NPC473573
Remote Similarity	0.6439	NPC314992
Remote Similarity	0.6435	NPC12429
Remote Similarity	0.6434	NPC35850
Remote Similarity	0.6434	NPC276949
Remote Similarity	0.6429	NPC42423
Remote Similarity	0.6429	NPC119677
Remote Similarity	0.6423	NPC164859
Remote Similarity	0.6418	NPC202521
Remote Similarity	0.6417	NPC324569
Remote Similarity	0.6412	NPC2265
Remote Similarity	0.6412	NPC82963
Remote Similarity	0.641	NPC220596
Remote Similarity	0.6406	NPC329011
Remote Similarity	0.6405	NPC217801
Remote Similarity	0.6404	NPC203076
Remote Similarity	0.6404	NPC258046
Remote Similarity	0.6404	NPC243166
Remote Similarity	0.6403	NPC124802
Remote Similarity	0.6396	NPC231986
Remote Similarity	0.6393	NPC289117
Remote Similarity	0.6389	NPC139658
Remote Similarity	0.6387	NPC215351
Remote Similarity	0.6387	NPC20142
Remote Similarity	0.6387	NPC108339
Remote Similarity	0.6383	NPC302171
Remote Similarity	0.6383	NPC300020
Remote Similarity	0.6383	NPC33338
Remote Similarity	0.6376	NPC476757
Remote Similarity	0.637	NPC471516
Remote Similarity	0.637	NPC252878
Remote Similarity	0.6364	NPC137096
Remote Similarity	0.6364	NPC311737
Remote Similarity	0.6364	NPC38458
Remote Similarity	0.6358	NPC207824
Remote Similarity	0.6358	NPC60538
Remote Similarity	0.6357	NPC126458
Remote Similarity	0.6357	NPC255447
Remote Similarity	0.6348	NPC198747
Remote Similarity	0.6346	NPC472121
Remote Similarity	0.6341	NPC318154
Remote Similarity	0.6338	NPC90693
Remote Similarity	0.6338	NPC64897
Remote Similarity	0.6336	NPC197470
Remote Similarity	0.6333	NPC471320
Remote Similarity	0.6333	NPC471319
Remote Similarity	0.6331	NPC71271
Remote Similarity	0.6331	NPC295478
Remote Similarity	0.6325	NPC258627
Remote Similarity	0.6324	NPC6975
Remote Similarity	0.6324	NPC472415
Remote Similarity	0.6324	NPC46427
Remote Similarity	0.6323	NPC235460
Remote Similarity	0.6319	NPC132636
Remote Similarity	0.6316	NPC275839
Remote Similarity	0.6316	NPC85276
Remote Similarity	0.6312	NPC326966
Remote Similarity	0.6309	NPC472100
Remote Similarity	0.6304	NPC318965
Remote Similarity	0.6304	NPC278097
Remote Similarity	0.6304	NPC119326
Remote Similarity	0.6301	NPC168861
Remote Similarity	0.6299	NPC285469
Remote Similarity	0.6296	NPC316896
Remote Similarity	0.6294	NPC475318
Remote Similarity	0.6294	NPC49577
Remote Similarity	0.6294	NPC151706
Remote Similarity	0.6294	NPC474811
Remote Similarity	0.6294	NPC476102
Remote Similarity	0.6294	NPC475598
Remote Similarity	0.6294	NPC90194
Remote Similarity	0.6294	NPC118099
Remote Similarity	0.6294	NPC474787
Remote Similarity	0.6294	NPC260045
Remote Similarity	0.6294	NPC9687
Remote Similarity	0.6294	NPC293377
Remote Similarity	0.6294	NPC76785
Remote Similarity	0.6294	NPC79465
Remote Similarity	0.6294	NPC273907
Remote Similarity	0.6294	NPC474855
Remote Similarity	0.629	NPC68055
Remote Similarity	0.6288	NPC14672
Remote Similarity	0.6288	NPC315276
Remote Similarity	0.6288	NPC285926
Remote Similarity	0.6286	NPC325651
Remote Similarity	0.6281	NPC293628
Remote Similarity	0.6281	NPC122493
Remote Similarity	0.6281	NPC10781
Remote Similarity	0.6279	NPC275410
Remote Similarity	0.6277	NPC222466
Remote Similarity	0.6276	NPC231163
Remote Similarity	0.6276	NPC318591
Remote Similarity	0.6275	NPC76213
Remote Similarity	0.6275	NPC277669
Remote Similarity	0.6271	NPC79917
Remote Similarity	0.6271	NPC245259
Remote Similarity	0.627	NPC191215
Remote Similarity	0.627	NPC473498
Remote Similarity	0.627	NPC274089
Remote Similarity	0.626	NPC470550

Drug Structure

NPD4031 OpenBabel08211704332D 27 28 0 0 0 0 0 0 0 0999 V2000 1.1636 -4.0492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -5.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9946 -0.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1007 -0.9707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9944 -1.9138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1005 -1.9128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7856 -3.8790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1793 -0.5007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9162 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1789 -2.3845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9159 -2.3838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5475 -3.3258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8838 -4.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2619 -4.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3633 -0.9713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7320 -0.9710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3631 -1.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7318 -1.9132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3631 -2.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5476 -2.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9801 -3.7151 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1220 -5.3688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2359 -2.6581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5327 -2.1034 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5335 -4.4769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2202 -6.3052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7894 -3.4199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 3 5 2 0 0 0 0 3 8 1 0 0 0 0 4 6 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 15 2 0 0 0 0 9 16 2 0 0 0 0 10 17 2 0 0 0 0 11 18 2 0 0 0 0 12 20 1 0 0 0 0 13 22 1 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 20 1 0 0 0 0 18 20 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 19 23 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 23 27 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	308.19
ALogP	-1.0336
MLogP	3.33
XLogP	6.845
HDA	3
HBD	3
Rotatable Bonds	9
TPSA	56.11
RO5 Violation	1