NPASS drugs

Drug Information

Drug ID:	NPD7317
Drug Name:	Otilonium Bromide
Molecular Formula:	C29H42N2O4.BrH
Canonical SMILES:	CCCCCCCCOc1ccccc1C(=O)N=C1C=CC(=C(OCC[N+](CC)(CC)C)[O-])C=C1.Br
Standard InCHI:	InChI=1S/C29H42N2O4.BrH/c1-5-8-9-10-11-14-22-34-27-16-13-12-15-26(27)28(32)30-25-19-17-24(18-20-25)29(33)35-23-21-31(4,6-2)7-3;/h12-13,15-20H,5-11,14,21-23H2,1-4H3;1H
Standard InCHIKey:	VWZPIJGXYWHBOW-UHFFFAOYSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7317

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	152
0.1-0.2	997
0.2-0.3	3730
0.3-0.4	8558
0.4-0.5	3451
0.5-0.6	10637
0.6-0.7	3330
0.7-0.8	35
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	0.7647	NPC266425
Intermediate Similarity	0.7468	NPC470392
Intermediate Similarity	0.7458	NPC315542
Intermediate Similarity	0.7452	NPC471316
Intermediate Similarity	0.7308	NPC169766
Intermediate Similarity	0.7305	NPC471649
Intermediate Similarity	0.7248	NPC470092
Intermediate Similarity	0.7219	NPC133817
Intermediate Similarity	0.7219	NPC476443
Intermediate Similarity	0.7168	NPC471651
Intermediate Similarity	0.7133	NPC230951
Intermediate Similarity	0.7126	NPC196091
Intermediate Similarity	0.711	NPC473502
Intermediate Similarity	0.7108	NPC214239
Intermediate Similarity	0.7107	NPC196708
Intermediate Similarity	0.7089	NPC132308
Intermediate Similarity	0.7067	NPC54243
Intermediate Similarity	0.7063	NPC307682
Intermediate Similarity	0.7052	NPC254700
Intermediate Similarity	0.7051	NPC283079
Intermediate Similarity	0.7048	NPC324081
Intermediate Similarity	0.7047	NPC217423
Intermediate Similarity	0.7039	NPC314329
Intermediate Similarity	0.7037	NPC83289
Intermediate Similarity	0.7037	NPC189724
Intermediate Similarity	0.7037	NPC212850
Intermediate Similarity	0.7033	NPC116007
Intermediate Similarity	0.703	NPC9373
Intermediate Similarity	0.7011	NPC283207
Intermediate Similarity	0.7007	NPC53953
Intermediate Similarity	0.7007	NPC279916
Intermediate Similarity	0.7005	NPC477258
Intermediate Similarity	0.7	NPC138365
Intermediate Similarity	0.7	NPC56635
Intermediate Similarity	0.7	NPC32298
Remote Similarity	0.6988	NPC132771
Remote Similarity	0.6982	NPC123011
Remote Similarity	0.6982	NPC256689
Remote Similarity	0.6975	NPC160747
Remote Similarity	0.6968	NPC2771
Remote Similarity	0.6961	NPC27887
Remote Similarity	0.6959	NPC319320
Remote Similarity	0.6959	NPC287757
Remote Similarity	0.6957	NPC477259
Remote Similarity	0.6957	NPC169387
Remote Similarity	0.6957	NPC471650
Remote Similarity	0.6954	NPC469479
Remote Similarity	0.6954	NPC35744
Remote Similarity	0.6944	NPC222524
Remote Similarity	0.6937	NPC29650
Remote Similarity	0.6932	NPC473693
Remote Similarity	0.6932	NPC471568
Remote Similarity	0.6928	NPC471647
Remote Similarity	0.6928	NPC471646
Remote Similarity	0.6928	NPC189908
Remote Similarity	0.6919	NPC166979
Remote Similarity	0.6914	NPC314861
Remote Similarity	0.6913	NPC188907
Remote Similarity	0.6908	NPC263835
Remote Similarity	0.6906	NPC327005
Remote Similarity	0.6906	NPC309692
Remote Similarity	0.6903	NPC56332
Remote Similarity	0.6899	NPC238309
Remote Similarity	0.6897	NPC472923
Remote Similarity	0.6893	NPC284842
Remote Similarity	0.6889	NPC475421
Remote Similarity	0.6883	NPC311219
Remote Similarity	0.6879	NPC298884
Remote Similarity	0.6879	NPC264428
Remote Similarity	0.6872	NPC303581
Remote Similarity	0.6872	NPC67978
Remote Similarity	0.6867	NPC247298
Remote Similarity	0.6859	NPC4164
Remote Similarity	0.6859	NPC224657
Remote Similarity	0.6857	NPC71205
Remote Similarity	0.6857	NPC153631
Remote Similarity	0.6852	NPC125269
Remote Similarity	0.6848	NPC276120
Remote Similarity	0.6848	NPC477537
Remote Similarity	0.6848	NPC83511
Remote Similarity	0.6848	NPC477535
Remote Similarity	0.6845	NPC223873
Remote Similarity	0.6842	NPC73020
Remote Similarity	0.6842	NPC201284
Remote Similarity	0.6842	NPC58661
Remote Similarity	0.6842	NPC14622
Remote Similarity	0.6842	NPC124302
Remote Similarity	0.6842	NPC70290
Remote Similarity	0.6842	NPC46744
Remote Similarity	0.6842	NPC215098
Remote Similarity	0.6839	NPC472888
Remote Similarity	0.6835	NPC125887
Remote Similarity	0.6833	NPC315631
Remote Similarity	0.6821	NPC45104
Remote Similarity	0.6816	NPC164608
Remote Similarity	0.6815	NPC218323
Remote Similarity	0.6813	NPC274732
Remote Similarity	0.6813	NPC15083
Remote Similarity	0.681	NPC208170
Remote Similarity	0.681	NPC216149
Remote Similarity	0.6805	NPC153644
Remote Similarity	0.6805	NPC470019
Remote Similarity	0.6797	NPC53596
Remote Similarity	0.6797	NPC17388
Remote Similarity	0.6797	NPC471308
Remote Similarity	0.6797	NPC160120
Remote Similarity	0.6797	NPC289330
Remote Similarity	0.6796	NPC308267
Remote Similarity	0.6796	NPC207721
Remote Similarity	0.6795	NPC470163
Remote Similarity	0.6795	NPC470162
Remote Similarity	0.6792	NPC473019
Remote Similarity	0.6788	NPC119818
Remote Similarity	0.6788	NPC2173
Remote Similarity	0.6788	NPC328700
Remote Similarity	0.6788	NPC202771
Remote Similarity	0.6786	NPC290404
Remote Similarity	0.6786	NPC245974
Remote Similarity	0.6786	NPC296085
Remote Similarity	0.678	NPC186617
Remote Similarity	0.6778	NPC8467
Remote Similarity	0.6778	NPC129578
Remote Similarity	0.6776	NPC293424
Remote Similarity	0.6776	NPC152159
Remote Similarity	0.6776	NPC167763
Remote Similarity	0.6776	NPC470112
Remote Similarity	0.6776	NPC470903
Remote Similarity	0.6776	NPC171023
Remote Similarity	0.6772	NPC41721
Remote Similarity	0.6772	NPC296712
Remote Similarity	0.6771	NPC314100
Remote Similarity	0.6771	NPC476661
Remote Similarity	0.6771	NPC226652
Remote Similarity	0.6771	NPC120671
Remote Similarity	0.6771	NPC72788
Remote Similarity	0.6768	NPC254741
Remote Similarity	0.6768	NPC477534
Remote Similarity	0.6752	NPC124776
Remote Similarity	0.675	NPC228184
Remote Similarity	0.675	NPC282230
Remote Similarity	0.675	NPC183348
Remote Similarity	0.6748	NPC106606
Remote Similarity	0.6742	NPC474858
Remote Similarity	0.6738	NPC469437
Remote Similarity	0.6736	NPC476662
Remote Similarity	0.6732	NPC43435
Remote Similarity	0.6731	NPC182646
Remote Similarity	0.6731	NPC93730
Remote Similarity	0.6731	NPC211218
Remote Similarity	0.673	NPC473907
Remote Similarity	0.673	NPC475017
Remote Similarity	0.6728	NPC101294
Remote Similarity	0.6728	NPC477536
Remote Similarity	0.6728	NPC473655
Remote Similarity	0.6727	NPC253616
Remote Similarity	0.6727	NPC188879
Remote Similarity	0.6726	NPC17760
Remote Similarity	0.6726	NPC469978
Remote Similarity	0.6725	NPC39431
Remote Similarity	0.6724	NPC301163
Remote Similarity	0.6721	NPC270301
Remote Similarity	0.6719	NPC123859
Remote Similarity	0.671	NPC26285
Remote Similarity	0.6709	NPC237868
Remote Similarity	0.6709	NPC474264
Remote Similarity	0.6708	NPC471953
Remote Similarity	0.6708	NPC470977
Remote Similarity	0.6708	NPC470976
Remote Similarity	0.6708	NPC301717
Remote Similarity	0.6708	NPC477412
Remote Similarity	0.6708	NPC196979
Remote Similarity	0.6708	NPC324488
Remote Similarity	0.6707	NPC99854
Remote Similarity	0.6707	NPC81026
Remote Similarity	0.6705	NPC212699
Remote Similarity	0.6705	NPC207675
Remote Similarity	0.6705	NPC470708
Remote Similarity	0.6704	NPC471648
Remote Similarity	0.6703	NPC299806
Remote Similarity	0.6703	NPC235194
Remote Similarity	0.6702	NPC24228
Remote Similarity	0.6688	NPC193805
Remote Similarity	0.6687	NPC187907
Remote Similarity	0.6687	NPC124269
Remote Similarity	0.6687	NPC170546
Remote Similarity	0.6687	NPC211120
Remote Similarity	0.6687	NPC66246
Remote Similarity	0.6687	NPC473444
Remote Similarity	0.6687	NPC473894
Remote Similarity	0.6687	NPC26589
Remote Similarity	0.6686	NPC71629
Remote Similarity	0.6686	NPC476444
Remote Similarity	0.6686	NPC119669
Remote Similarity	0.6685	NPC469505
Remote Similarity	0.6667	NPC37512
Remote Similarity	0.6667	NPC474340
Remote Similarity	0.6667	NPC105541
Remote Similarity	0.6667	NPC293387
Remote Similarity	0.6667	NPC268081
Remote Similarity	0.6667	NPC471315

Drug Structure

NPD7317 OpenBabel08211711362D 36 36 0 0 0 0 0 0 0 0999 V2000 15.0000 -5.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1340 -5.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5000 -4.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -3.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0000 -3.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0000 -3.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5000 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5000 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0000 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -4.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -4.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0000 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -4.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -3.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -3.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5000 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5000 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -3.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -3.9641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.9641 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 10.5000 -3.0981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -3.0981 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 10.5000 -1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -4.8301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2638 -9.0951 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 31 1 0 0 0 0 5 8 1 0 0 0 0 6 31 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 14 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 22 1 0 0 0 0 15 26 2 0 0 0 0 16 27 2 0 0 0 0 17 19 2 0 0 0 0 17 24 1 0 0 0 0 18 20 2 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 20 25 1 0 0 0 0 21 23 1 0 0 0 0 21 31 1 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 24 29 2 3 0 0 0 25 30 2 3 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 34 1 0 0 0 0 28 30 1 0 0 0 0 28 32 2 0 0 0 0 29 33 1 0 0 0 0 29 35 1 0 0 0 0 M CHG 2 31 1 33 -1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	482.31
ALogP	-3.252
MLogP	3.99
XLogP	6.993
HDA	4
HBD	0
Rotatable Bonds	21
TPSA	70.95
RO5 Violation	2