NPASS drugs

Drug Information

Drug ID:	NPD5964
Drug Name:	Darotropium
Molecular Formula:	C24H29N2
Canonical SMILES:	N#CC(c1ccccc1)(c1ccccc1)C[C@@H]1C[C@@H]2CC[C@H](C1)[N+]2(C)C
Standard InCHI:	InChI=1S/C24H29N2/c1-26(2)22-13-14-23(26)16-19(15-22)17-24(18-25,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,19,22-23H,13-17H2,1-2H3/q+1/t19-,22+,23-
Standard InCHIKey:	BKLAJZNVMHLXAP-QYEXWFEISA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5964

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	302
0.1-0.2	1340
0.2-0.3	7378
0.3-0.4	15020
0.4-0.5	5606
0.5-0.6	1076
0.6-0.7	155
0.7-0.8	11
0.8-0.85	2
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	0.8222	NPC231986
Intermediate Similarity	0.8125	NPC470926
Intermediate Similarity	0.7843	NPC474582
Intermediate Similarity	0.7547	NPC474695
Intermediate Similarity	0.7525	NPC329430
Intermediate Similarity	0.7429	NPC239854
Intermediate Similarity	0.7304	NPC264580
Intermediate Similarity	0.7292	NPC104070
Intermediate Similarity	0.7172	NPC60408
Intermediate Similarity	0.7103	NPC291610
Intermediate Similarity	0.7064	NPC167336
Intermediate Similarity	0.7064	NPC473418
Intermediate Similarity	0.7041	NPC133162
Remote Similarity	0.6957	NPC246904
Remote Similarity	0.6939	NPC119677
Remote Similarity	0.6915	NPC271642
Remote Similarity	0.6897	NPC473573
Remote Similarity	0.6869	NPC169016
Remote Similarity	0.6833	NPC475915
Remote Similarity	0.6814	NPC292758
Remote Similarity	0.6814	NPC65855
Remote Similarity	0.6809	NPC98976
Remote Similarity	0.6774	NPC478079
Remote Similarity	0.6737	NPC139658
Remote Similarity	0.6733	NPC258046
Remote Similarity	0.6729	NPC472258
Remote Similarity	0.6702	NPC113000
Remote Similarity	0.6702	NPC122327
Remote Similarity	0.6702	NPC112609
Remote Similarity	0.6701	NPC159661
Remote Similarity	0.6667	NPC290638
Remote Similarity	0.6667	NPC305602
Remote Similarity	0.6667	NPC249018
Remote Similarity	0.6667	NPC17497
Remote Similarity	0.6667	NPC3190
Remote Similarity	0.663	NPC200936
Remote Similarity	0.6629	NPC50266
Remote Similarity	0.6604	NPC322040
Remote Similarity	0.6562	NPC110264
Remote Similarity	0.6517	NPC29680
Remote Similarity	0.6517	NPC22786
Remote Similarity	0.6495	NPC325662
Remote Similarity	0.6495	NPC98269
Remote Similarity	0.6484	NPC178527
Remote Similarity	0.6458	NPC276699
Remote Similarity	0.6452	NPC473206
Remote Similarity	0.6444	NPC113670
Remote Similarity	0.6436	NPC474088
Remote Similarity	0.6429	NPC12857
Remote Similarity	0.6423	NPC314192
Remote Similarity	0.6423	NPC316896
Remote Similarity	0.6422	NPC311242
Remote Similarity	0.6421	NPC244738
Remote Similarity	0.6421	NPC54269
Remote Similarity	0.6413	NPC267443
Remote Similarity	0.6408	NPC203076
Remote Similarity	0.6404	NPC135924
Remote Similarity	0.6404	NPC246588
Remote Similarity	0.6404	NPC210849
Remote Similarity	0.6383	NPC229235
Remote Similarity	0.6379	NPC158854
Remote Similarity	0.6374	NPC32312
Remote Similarity	0.6374	NPC155172
Remote Similarity	0.6374	NPC198023
Remote Similarity	0.6371	NPC291027
Remote Similarity	0.6371	NPC109151
Remote Similarity	0.6371	NPC213126
Remote Similarity	0.6371	NPC317474
Remote Similarity	0.6371	NPC84281
Remote Similarity	0.6371	NPC169485
Remote Similarity	0.6349	NPC79698
Remote Similarity	0.6308	NPC473962
Remote Similarity	0.6299	NPC252794
Remote Similarity	0.6296	NPC474974
Remote Similarity	0.6277	NPC139416
Remote Similarity	0.6277	NPC246822
Remote Similarity	0.6277	NPC213570
Remote Similarity	0.6264	NPC45756
Remote Similarity	0.6264	NPC88566
Remote Similarity	0.6261	NPC45033
Remote Similarity	0.625	NPC145754
Remote Similarity	0.6239	NPC161972
Remote Similarity	0.6239	NPC303045
Remote Similarity	0.6231	NPC126859
Remote Similarity	0.6231	NPC89769
Remote Similarity	0.6231	NPC259665
Remote Similarity	0.623	NPC192209
Remote Similarity	0.6228	NPC469974
Remote Similarity	0.6222	NPC243162
Remote Similarity	0.6211	NPC72670
Remote Similarity	0.6211	NPC263385
Remote Similarity	0.6211	NPC251490
Remote Similarity	0.6204	NPC473661
Remote Similarity	0.6202	NPC268763
Remote Similarity	0.6202	NPC40488
Remote Similarity	0.6202	NPC66177
Remote Similarity	0.6202	NPC8305
Remote Similarity	0.6196	NPC291066
Remote Similarity	0.6182	NPC25565
Remote Similarity	0.618	NPC36357
Remote Similarity	0.618	NPC114327
Remote Similarity	0.6176	NPC14326
Remote Similarity	0.6174	NPC143516
Remote Similarity	0.6168	NPC172128
Remote Similarity	0.6167	NPC187036
Remote Similarity	0.6154	NPC71009
Remote Similarity	0.6148	NPC313673
Remote Similarity	0.6148	NPC470544
Remote Similarity	0.6146	NPC1008
Remote Similarity	0.6146	NPC87099
Remote Similarity	0.6146	NPC39799
Remote Similarity	0.6146	NPC158028
Remote Similarity	0.6146	NPC280135
Remote Similarity	0.6146	NPC193578
Remote Similarity	0.6146	NPC135433
Remote Similarity	0.6146	NPC226999
Remote Similarity	0.6142	NPC307020
Remote Similarity	0.6139	NPC315216
Remote Similarity	0.6126	NPC475439
Remote Similarity	0.6126	NPC473501
Remote Similarity	0.6122	NPC307195
Remote Similarity	0.6121	NPC474804
Remote Similarity	0.6121	NPC474973
Remote Similarity	0.6121	NPC130898
Remote Similarity	0.6119	NPC471123
Remote Similarity	0.6107	NPC126458
Remote Similarity	0.6105	NPC297358
Remote Similarity	0.6103	NPC130251
Remote Similarity	0.61	NPC255345
Remote Similarity	0.6098	NPC470545
Remote Similarity	0.6094	NPC52764
Remote Similarity	0.6091	NPC108339
Remote Similarity	0.6082	NPC1901
Remote Similarity	0.6077	NPC473322
Remote Similarity	0.6071	NPC469735
Remote Similarity	0.6071	NPC322598
Remote Similarity	0.6067	NPC65873
Remote Similarity	0.6067	NPC300345
Remote Similarity	0.6067	NPC212114
Remote Similarity	0.6067	NPC120441
Remote Similarity	0.6061	NPC7214
Remote Similarity	0.6058	NPC22082
Remote Similarity	0.6058	NPC186284
Remote Similarity	0.6048	NPC470546
Remote Similarity	0.6048	NPC220698
Remote Similarity	0.6048	NPC320656
Remote Similarity	0.6044	NPC310758
Remote Similarity	0.6044	NPC248705
Remote Similarity	0.6044	NPC150196
Remote Similarity	0.6044	NPC54368
Remote Similarity	0.6044	NPC238023
Remote Similarity	0.6042	NPC219246
Remote Similarity	0.6038	NPC473031
Remote Similarity	0.6036	NPC471320
Remote Similarity	0.6036	NPC471319
Remote Similarity	0.6031	NPC124802
Remote Similarity	0.6031	NPC69496
Remote Similarity	0.6028	NPC469740
Remote Similarity	0.602	NPC299134
Remote Similarity	0.602	NPC258492
Remote Similarity	0.602	NPC96835
Remote Similarity	0.6019	NPC316108
Remote Similarity	0.6019	NPC191444
Remote Similarity	0.6017	NPC77294
Remote Similarity	0.6016	NPC285394
Remote Similarity	0.6	NPC7067
Remote Similarity	0.6	NPC469330
Remote Similarity	0.6	NPC22760
Remote Similarity	0.5985	NPC255447
Remote Similarity	0.5983	NPC473498
Remote Similarity	0.5981	NPC30445
Remote Similarity	0.5981	NPC12429
Remote Similarity	0.598	NPC475573
Remote Similarity	0.598	NPC475289
Remote Similarity	0.5978	NPC66517
Remote Similarity	0.5978	NPC200745
Remote Similarity	0.597	NPC325568
Remote Similarity	0.5968	NPC313449
Remote Similarity	0.5965	NPC469457
Remote Similarity	0.5965	NPC214200
Remote Similarity	0.5965	NPC228400
Remote Similarity	0.5965	NPC316797
Remote Similarity	0.5963	NPC226438
Remote Similarity	0.5962	NPC171639
Remote Similarity	0.5957	NPC264589
Remote Similarity	0.5956	NPC231884
Remote Similarity	0.5956	NPC167944
Remote Similarity	0.5956	NPC42793
Remote Similarity	0.5955	NPC198841
Remote Similarity	0.5955	NPC269586
Remote Similarity	0.5952	NPC200964
Remote Similarity	0.5952	NPC476990
Remote Similarity	0.5948	NPC275467
Remote Similarity	0.5946	NPC256452
Remote Similarity	0.5941	NPC66270
Remote Similarity	0.5941	NPC245896
Remote Similarity	0.5935	NPC288232
Remote Similarity	0.5934	NPC147062
Remote Similarity	0.5929	NPC20144
Remote Similarity	0.5926	NPC176858

Drug Structure

NPD5964 OpenBabel08211708292D 26 29 0 0 1 0 0 0 0 0999 V2000 0.3481 -0.2569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5186 -1.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8025 0.1219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1074 2.8330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5547 -0.3058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7969 0.9872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1074 1.9678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3580 3.2657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3012 0.1318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5433 1.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4700 1.7712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8691 2.8120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0669 0.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5531 0.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0498 -0.9321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8759 0.3224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4114 -1.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2587 -1.1841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7152 -0.5278 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4526 0.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9189 2.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8429 -0.5861 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3116 0.9783 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9596 -0.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5577 -1.9960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 26 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 20 2 0 0 0 0 10 20 1 0 0 0 0 11 21 2 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 15 19 1 0 0 0 0 15 22 1 0 0 0 0 16 19 1 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 18 24 1 0 0 0 0 18 25 3 0 0 0 0 19 17 1 1 0 0 0 20 24 1 0 0 0 0 21 24 1 0 0 0 0 22 13 1 1 0 0 0 22 26 1 0 0 0 0 23 14 1 1 0 0 0 23 26 1 0 0 0 0 M CHG 1 26 1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	345.23
ALogP	-1.7249
MLogP	3.88
XLogP	7.507
HDA	1
HBD	0
Rotatable Bonds	6
TPSA	23.79
RO5 Violation	1