NPASS drugs

Drug Information

Drug ID:	NPD6606
Drug Name:
Molecular Formula:	C26H31N3O
Canonical SMILES:	OC1=NCN(C21CCN(CC2)[C@H]1CC[C@H]2c3c1cccc3CCC2)c1ccccc1
Standard InCHI:	InChI=1S/C26H31N3O/c30-25-26(29(18-27-25)21-9-2-1-3-10-21)14-16-28(17-15-26)23-13-12-20-7-4-6-19-8-5-11-22(23)24(19)20/h1-3,5,8-11,20,23H,4,6-7,12-18H2,(H,27,30)/t20-,23-/m0/s1
Standard InCHIKey:	JLFMYEAXZNPWBK-REWPJTCUSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6606

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	252
0.1-0.2	1573
0.2-0.3	9842
0.3-0.4	13093
0.4-0.5	3888
0.5-0.6	1984
0.6-0.7	245
0.7-0.8	13
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	0.7333	NPC243162
Intermediate Similarity	0.7308	NPC206592
Intermediate Similarity	0.7273	NPC469735
Intermediate Similarity	0.7226	NPC469740
Intermediate Similarity	0.7143	NPC264580
Intermediate Similarity	0.7113	NPC475915
Intermediate Similarity	0.7099	NPC291610
Intermediate Similarity	0.7097	NPC116519
Intermediate Similarity	0.7071	NPC192209
Intermediate Similarity	0.7055	NPC478079
Intermediate Similarity	0.7029	NPC187036
Intermediate Similarity	0.7019	NPC477156
Intermediate Similarity	0.7019	NPC477157
Remote Similarity	0.6975	NPC104345
Remote Similarity	0.6943	NPC264589
Remote Similarity	0.6929	NPC288232
Remote Similarity	0.6887	NPC313352
Remote Similarity	0.6871	NPC252794
Remote Similarity	0.6846	NPC9856
Remote Similarity	0.6842	NPC239854
Remote Similarity	0.6824	NPC476950
Remote Similarity	0.6786	NPC296163
Remote Similarity	0.675	NPC109787
Remote Similarity	0.6731	NPC22082
Remote Similarity	0.6731	NPC186284
Remote Similarity	0.6725	NPC475097
Remote Similarity	0.6707	NPC315257
Remote Similarity	0.6667	NPC184437
Remote Similarity	0.6667	NPC66936
Remote Similarity	0.6645	NPC476687
Remote Similarity	0.6645	NPC476685
Remote Similarity	0.6645	NPC476689
Remote Similarity	0.6626	NPC117032
Remote Similarity	0.6625	NPC472100
Remote Similarity	0.6597	NPC313449
Remote Similarity	0.6587	NPC68650
Remote Similarity	0.6587	NPC477158
Remote Similarity	0.6582	NPC477155
Remote Similarity	0.6581	NPC471123
Remote Similarity	0.657	NPC473880
Remote Similarity	0.6568	NPC475420
Remote Similarity	0.6564	NPC33421
Remote Similarity	0.6564	NPC475763
Remote Similarity	0.6561	NPC130251
Remote Similarity	0.6554	NPC283130
Remote Similarity	0.6554	NPC328683
Remote Similarity	0.6547	NPC302790
Remote Similarity	0.6545	NPC473297
Remote Similarity	0.6536	NPC53044
Remote Similarity	0.6529	NPC98187
Remote Similarity	0.6528	NPC147957
Remote Similarity	0.6527	NPC6436
Remote Similarity	0.6512	NPC355
Remote Similarity	0.6503	NPC318086
Remote Similarity	0.6503	NPC470550
Remote Similarity	0.65	NPC472103
Remote Similarity	0.6497	NPC469560
Remote Similarity	0.6488	NPC225319
Remote Similarity	0.6475	NPC79618
Remote Similarity	0.6475	NPC434
Remote Similarity	0.6467	NPC222029
Remote Similarity	0.6463	NPC154602
Remote Similarity	0.6453	NPC194411
Remote Similarity	0.645	NPC99632
Remote Similarity	0.645	NPC476231
Remote Similarity	0.645	NPC469741
Remote Similarity	0.645	NPC282339
Remote Similarity	0.6449	NPC474695
Remote Similarity	0.6437	NPC189812
Remote Similarity	0.6437	NPC329688
Remote Similarity	0.6423	NPC178681
Remote Similarity	0.6419	NPC314192
Remote Similarity	0.6412	NPC470926
Remote Similarity	0.6407	NPC94167
Remote Similarity	0.6407	NPC172937
Remote Similarity	0.6407	NPC51054
Remote Similarity	0.6404	NPC19679
Remote Similarity	0.6398	NPC311330
Remote Similarity	0.6395	NPC63047
Remote Similarity	0.6395	NPC475248
Remote Similarity	0.6387	NPC324611
Remote Similarity	0.6382	NPC145754
Remote Similarity	0.638	NPC212799
Remote Similarity	0.6379	NPC473743
Remote Similarity	0.6379	NPC471294
Remote Similarity	0.6364	NPC68354
Remote Similarity	0.6352	NPC169433
Remote Similarity	0.6343	NPC275305
Remote Similarity	0.6343	NPC37423
Remote Similarity	0.6341	NPC21605
Remote Similarity	0.6339	NPC276430
Remote Similarity	0.6337	NPC278887
Remote Similarity	0.6333	NPC476095
Remote Similarity	0.6333	NPC307396
Remote Similarity	0.6331	NPC56765
Remote Similarity	0.6331	NPC471122
Remote Similarity	0.6312	NPC164802
Remote Similarity	0.6312	NPC301760
Remote Similarity	0.6307	NPC320147
Remote Similarity	0.6307	NPC150048
Remote Similarity	0.6307	NPC203754
Remote Similarity	0.6301	NPC313673
Remote Similarity	0.6301	NPC317430
Remote Similarity	0.6299	NPC314431
Remote Similarity	0.6292	NPC286994
Remote Similarity	0.6289	NPC314102
Remote Similarity	0.6289	NPC251722
Remote Similarity	0.628	NPC254798
Remote Similarity	0.6278	NPC472294
Remote Similarity	0.6276	NPC205652
Remote Similarity	0.6267	NPC109151
Remote Similarity	0.6264	NPC280548
Remote Similarity	0.6264	NPC285841
Remote Similarity	0.625	NPC122718
Remote Similarity	0.625	NPC38736
Remote Similarity	0.6242	NPC477974
Remote Similarity	0.6236	NPC133261
Remote Similarity	0.6236	NPC176199
Remote Similarity	0.6236	NPC215795
Remote Similarity	0.6235	NPC469537
Remote Similarity	0.6235	NPC63157
Remote Similarity	0.6235	NPC473868
Remote Similarity	0.6235	NPC36495
Remote Similarity	0.6229	NPC201634
Remote Similarity	0.6228	NPC285381
Remote Similarity	0.6221	NPC472587
Remote Similarity	0.6211	NPC471574
Remote Similarity	0.6211	NPC104483
Remote Similarity	0.6207	NPC473484
Remote Similarity	0.6205	NPC187951
Remote Similarity	0.6203	NPC300299
Remote Similarity	0.6199	NPC255229
Remote Similarity	0.6199	NPC81229
Remote Similarity	0.6196	NPC20144
Remote Similarity	0.6196	NPC95783
Remote Similarity	0.6194	NPC226662
Remote Similarity	0.6193	NPC472123
Remote Similarity	0.6193	NPC477976
Remote Similarity	0.619	NPC200743
Remote Similarity	0.6188	NPC83214
Remote Similarity	0.6185	NPC471124
Remote Similarity	0.6185	NPC195507
Remote Similarity	0.6185	NPC2165
Remote Similarity	0.6176	NPC167635
Remote Similarity	0.6176	NPC129721
Remote Similarity	0.6176	NPC153694
Remote Similarity	0.6176	NPC211525
Remote Similarity	0.6174	NPC226143
Remote Similarity	0.6173	NPC59084
Remote Similarity	0.617	NPC472541
Remote Similarity	0.617	NPC472542
Remote Similarity	0.617	NPC232130
Remote Similarity	0.6168	NPC243756
Remote Similarity	0.6163	NPC16667
Remote Similarity	0.6163	NPC85651
Remote Similarity	0.6158	NPC470548
Remote Similarity	0.6154	NPC476219
Remote Similarity	0.6149	NPC300631
Remote Similarity	0.6148	NPC329430
Remote Similarity	0.6145	NPC232340
Remote Similarity	0.614	NPC263709
Remote Similarity	0.614	NPC206819
Remote Similarity	0.614	NPC243673
Remote Similarity	0.614	NPC97380
Remote Similarity	0.614	NPC148468
Remote Similarity	0.614	NPC318065
Remote Similarity	0.614	NPC63210
Remote Similarity	0.614	NPC310403
Remote Similarity	0.6138	NPC265576
Remote Similarity	0.6133	NPC133306
Remote Similarity	0.6133	NPC316582
Remote Similarity	0.6133	NPC256288
Remote Similarity	0.6129	NPC150863
Remote Similarity	0.6129	NPC278451
Remote Similarity	0.6127	NPC159319
Remote Similarity	0.6124	NPC472122
Remote Similarity	0.6124	NPC24594
Remote Similarity	0.6121	NPC469525
Remote Similarity	0.6121	NPC478039
Remote Similarity	0.612	NPC478077
Remote Similarity	0.6118	NPC184476
Remote Similarity	0.6117	NPC472540
Remote Similarity	0.6117	NPC470787
Remote Similarity	0.6117	NPC472539
Remote Similarity	0.6115	NPC282398
Remote Similarity	0.6114	NPC469462
Remote Similarity	0.6111	NPC472105
Remote Similarity	0.6111	NPC187827
Remote Similarity	0.6111	NPC88097
Remote Similarity	0.6108	NPC37548
Remote Similarity	0.6105	NPC106118
Remote Similarity	0.6102	NPC242269
Remote Similarity	0.6102	NPC477185
Remote Similarity	0.6102	NPC259545
Remote Similarity	0.6099	NPC2933
Remote Similarity	0.6098	NPC136002
Remote Similarity	0.6096	NPC314141
Remote Similarity	0.6093	NPC215519
Remote Similarity	0.6092	NPC477975
Remote Similarity	0.609	NPC78154

Drug Structure

NPD6606 OpenBabel08211710072D 31 36 0 0 1 0 0 0 0 0999 V2000 2.5319 1.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5319 0.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6879 1.9491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1105 -3.4129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0436 -2.8824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1969 -3.8196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2150 -2.4183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6316 -3.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6879 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8440 1.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0666 -2.1119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5105 -0.8360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7015 -0.2482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 0.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1661 1.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0197 1.6508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3687 2.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1019 -0.9692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3879 -3.2318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4060 -1.8306 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8440 0.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6834 -1.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7879 -0.6550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4924 -2.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5424 -0.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8903 0.3964 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0551 -1.1718 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2955 2.3029 0.0000 N 0 0 3 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 -2.5116 -0.2260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8127 -1.1528 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 9 1 0 0 0 0 3 10 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 11 1 0 0 0 0 6 19 1 0 0 0 0 8 19 1 0 0 0 0 9 21 2 0 0 0 0 10 21 1 0 0 0 0 11 22 2 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 14 16 1 0 0 0 0 14 26 1 0 0 0 0 15 17 1 0 0 0 0 15 26 1 0 0 0 0 16 28 1 0 0 0 0 17 28 1 0 0 0 0 18 27 1 0 0 0 0 18 29 1 0 0 0 0 19 24 2 0 0 0 0 20 7 1 6 0 0 0 20 24 1 0 0 0 0 21 29 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 13 1 1 0 0 0 23 28 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 25 30 1 0 0 0 0 26 29 1 0 0 0 0 30 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000176
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9844019
ChEBI
CAS Number

Drug Properties

Molecular Weight	401.25
ALogP	-2.3565
MLogP	3.88
XLogP	7.041
HDA	4
HBD	1
Rotatable Bonds	3
TPSA	39.07
RO5 Violation	1