NPASS drugs

Drug Information

Drug ID:	NPD7318
Drug Name:	Otilonium
Molecular Formula:	C29H42N2O4
Canonical SMILES:	CCCCCCCCOc1ccccc1C(=O)N=C1C=CC(=C(OCC[N+](CC)(CC)C)O)C=C1
Standard InCHI:	InChI=1S/C29H42N2O4/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/p+1
Standard InCHIKey:	NQHNLNLJPDMBFN-UHFFFAOYSA-O
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7318

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	132
0.1-0.2	936
0.2-0.3	3286
0.3-0.4	8786
0.4-0.5	3207
0.5-0.6	10270
0.6-0.7	4233
0.7-0.8	40
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	NPC470392
Intermediate Similarity	0.758	NPC471316
Intermediate Similarity	0.7571	NPC315542
Intermediate Similarity	0.7548	NPC266425
Intermediate Similarity	0.7436	NPC169766
Intermediate Similarity	0.7383	NPC470092
Intermediate Similarity	0.7241	NPC196091
Intermediate Similarity	0.7225	NPC473502
Intermediate Similarity	0.7219	NPC471649
Intermediate Similarity	0.7169	NPC324081
Intermediate Similarity	0.7168	NPC254700
Intermediate Similarity	0.716	NPC83289
Intermediate Similarity	0.716	NPC189724
Intermediate Similarity	0.716	NPC212850
Intermediate Similarity	0.7152	NPC9373
Intermediate Similarity	0.7135	NPC476443
Intermediate Similarity	0.7135	NPC133817
Intermediate Similarity	0.712	NPC283207
Intermediate Similarity	0.7118	NPC56635
Intermediate Similarity	0.7108	NPC132771
Intermediate Similarity	0.7107	NPC132308
Intermediate Similarity	0.7101	NPC123011
Intermediate Similarity	0.7101	NPC256689
Intermediate Similarity	0.7086	NPC471651
Intermediate Similarity	0.7076	NPC319320
Intermediate Similarity	0.7076	NPC287757
Intermediate Similarity	0.7069	NPC469479
Intermediate Similarity	0.7045	NPC473693
Intermediate Similarity	0.7045	NPC471568
Intermediate Similarity	0.7039	NPC230951
Intermediate Similarity	0.7039	NPC263835
Intermediate Similarity	0.7029	NPC314861
Intermediate Similarity	0.7025	NPC238309
Intermediate Similarity	0.7024	NPC214239
Intermediate Similarity	0.7019	NPC196708
Intermediate Similarity	0.7017	NPC327005
Intermediate Similarity	0.7017	NPC309692
Intermediate Similarity	0.7013	NPC311219
Intermediate Similarity	0.7011	NPC472923
Intermediate Similarity	0.7	NPC475421
Remote Similarity	0.6988	NPC247298
Remote Similarity	0.6987	NPC4164
Remote Similarity	0.6975	NPC307682
Remote Similarity	0.6974	NPC54243
Remote Similarity	0.6971	NPC71205
Remote Similarity	0.697	NPC477537
Remote Similarity	0.697	NPC477535
Remote Similarity	0.6964	NPC223873
Remote Similarity	0.6962	NPC283079
Remote Similarity	0.6957	NPC276120
Remote Similarity	0.6957	NPC116007
Remote Similarity	0.6954	NPC217423
Remote Similarity	0.6948	NPC314329
Remote Similarity	0.6944	NPC315631
Remote Similarity	0.6943	NPC218323
Remote Similarity	0.6937	NPC274732
Remote Similarity	0.6931	NPC477258
Remote Similarity	0.6928	NPC53596
Remote Similarity	0.6928	NPC289330
Remote Similarity	0.6928	NPC17388
Remote Similarity	0.6928	NPC160120
Remote Similarity	0.6928	NPC471308
Remote Similarity	0.6927	NPC164608
Remote Similarity	0.6923	NPC153644
Remote Similarity	0.6918	NPC473019
Remote Similarity	0.6914	NPC138365
Remote Similarity	0.6913	NPC279916
Remote Similarity	0.6913	NPC53953
Remote Similarity	0.6908	NPC32298
Remote Similarity	0.6905	NPC245974
Remote Similarity	0.6899	NPC296712
Remote Similarity	0.6893	NPC186617
Remote Similarity	0.689	NPC160747
Remote Similarity	0.689	NPC477534
Remote Similarity	0.6889	NPC8467
Remote Similarity	0.6889	NPC129578
Remote Similarity	0.6885	NPC470112
Remote Similarity	0.6885	NPC470903
Remote Similarity	0.6885	NPC27887
Remote Similarity	0.6885	NPC167763
Remote Similarity	0.6882	NPC471650
Remote Similarity	0.6882	NPC169387
Remote Similarity	0.6882	NPC477259
Remote Similarity	0.6879	NPC2771
Remote Similarity	0.6875	NPC476661
Remote Similarity	0.6868	NPC222524
Remote Similarity	0.6863	NPC35744
Remote Similarity	0.6859	NPC211218
Remote Similarity	0.6859	NPC93730
Remote Similarity	0.6852	NPC29650
Remote Similarity	0.6852	NPC477536
Remote Similarity	0.6848	NPC188879
Remote Similarity	0.6845	NPC469437
Remote Similarity	0.6845	NPC189908
Remote Similarity	0.6845	NPC166979
Remote Similarity	0.6845	NPC471646
Remote Similarity	0.6845	NPC471647
Remote Similarity	0.6845	NPC17760
Remote Similarity	0.6842	NPC39431
Remote Similarity	0.6839	NPC476662
Remote Similarity	0.6832	NPC471953
Remote Similarity	0.6832	NPC324488
Remote Similarity	0.6831	NPC270301
Remote Similarity	0.6826	NPC81026
Remote Similarity	0.6823	NPC123859
Remote Similarity	0.6821	NPC207675
Remote Similarity	0.6821	NPC188907
Remote Similarity	0.6821	NPC212699
Remote Similarity	0.6816	NPC284842
Remote Similarity	0.6815	NPC56332
Remote Similarity	0.6815	NPC193805
Remote Similarity	0.6813	NPC187907
Remote Similarity	0.6811	NPC299806
Remote Similarity	0.6811	NPC235194
Remote Similarity	0.6807	NPC124269
Remote Similarity	0.6806	NPC24228
Remote Similarity	0.6805	NPC476444
Remote Similarity	0.6798	NPC469505
Remote Similarity	0.6796	NPC303581
Remote Similarity	0.6796	NPC67978
Remote Similarity	0.6795	NPC471315
Remote Similarity	0.6795	NPC471314
Remote Similarity	0.6792	NPC298884
Remote Similarity	0.6792	NPC264428
Remote Similarity	0.679	NPC470160
Remote Similarity	0.679	NPC105541
Remote Similarity	0.6788	NPC240593
Remote Similarity	0.678	NPC153631
Remote Similarity	0.6776	NPC32064
Remote Similarity	0.6774	NPC83511
Remote Similarity	0.6772	NPC224657
Remote Similarity	0.6771	NPC215098
Remote Similarity	0.6771	NPC73020
Remote Similarity	0.6771	NPC70290
Remote Similarity	0.6771	NPC14622
Remote Similarity	0.6771	NPC46744
Remote Similarity	0.6771	NPC124302
Remote Similarity	0.6768	NPC298900
Remote Similarity	0.6768	NPC106606
Remote Similarity	0.6768	NPC125269
Remote Similarity	0.6766	NPC266741
Remote Similarity	0.6763	NPC58661
Remote Similarity	0.6763	NPC473966
Remote Similarity	0.6753	NPC328459
Remote Similarity	0.6753	NPC201284
Remote Similarity	0.6753	NPC90522
Remote Similarity	0.6752	NPC472888
Remote Similarity	0.6751	NPC257266
Remote Similarity	0.675	NPC125887
Remote Similarity	0.6748	NPC203817
Remote Similarity	0.6744	NPC478189
Remote Similarity	0.6733	NPC478048
Remote Similarity	0.6732	NPC45104
Remote Similarity	0.673	NPC476353
Remote Similarity	0.673	NPC474476
Remote Similarity	0.6728	NPC15083
Remote Similarity	0.6727	NPC208170
Remote Similarity	0.6727	NPC216149
Remote Similarity	0.6727	NPC471201
Remote Similarity	0.6726	NPC471587
Remote Similarity	0.6725	NPC470019
Remote Similarity	0.6723	NPC158900
Remote Similarity	0.6721	NPC308267
Remote Similarity	0.6721	NPC207721
Remote Similarity	0.6721	NPC221792
Remote Similarity	0.672	NPC28510
Remote Similarity	0.672	NPC477526
Remote Similarity	0.6718	NPC202771
Remote Similarity	0.6718	NPC311357
Remote Similarity	0.6718	NPC119818
Remote Similarity	0.6718	NPC2173
Remote Similarity	0.6718	NPC328700
Remote Similarity	0.6717	NPC257728
Remote Similarity	0.671	NPC72977
Remote Similarity	0.671	NPC31314
Remote Similarity	0.671	NPC474874
Remote Similarity	0.6709	NPC470162
Remote Similarity	0.6709	NPC221798
Remote Similarity	0.6709	NPC62101
Remote Similarity	0.6709	NPC95733
Remote Similarity	0.6709	NPC89630
Remote Similarity	0.6709	NPC470163
Remote Similarity	0.6707	NPC473988
Remote Similarity	0.6707	NPC99333
Remote Similarity	0.6707	NPC280284
Remote Similarity	0.6707	NPC188947
Remote Similarity	0.6706	NPC296085
Remote Similarity	0.6706	NPC290404
Remote Similarity	0.6705	NPC231862
Remote Similarity	0.6703	NPC99723
Remote Similarity	0.6701	NPC120671
Remote Similarity	0.6701	NPC72788
Remote Similarity	0.6701	NPC314100
Remote Similarity	0.6701	NPC226652
Remote Similarity	0.67	NPC321226
Remote Similarity	0.67	NPC328856
Remote Similarity	0.67	NPC314914
Remote Similarity	0.67	NPC478046
Remote Similarity	0.67	NPC478047
Remote Similarity	0.67	NPC180210

Drug Structure

NPD7318 OpenBabel08211711362D 36 37 0 0 0 0 0 0 0 0999 V2000 13.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 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 13.5000 -0.8660 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 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -0.8660 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 9.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -0.0000 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 8.5000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 H 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 33 36 1 0 0 0 0 M CHG 1 31 1 M END $$$$

External Identifiers

TTD	DNC001069
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	72092
ChEBI
CAS Number

Drug Properties

Molecular Weight	483.32
ALogP	-2.5742
MLogP	3.99
XLogP	6.993
HDA	4
HBD	1
Rotatable Bonds	21
TPSA	68.12
RO5 Violation	2