NPASS drugs

Drug Information

Drug ID:	NPD7103
Drug Name:	Bilastine
Molecular Formula:	C28H37N3O3
Canonical SMILES:	CCOCCn1c(nc2c1cccc2)C1CCN(CC1)CCc1ccc(cc1)C(C(=O)O)(C)C
Standard InCHI:	InChI=1S/C28H37N3O3/c1-4-34-20-19-31-25-8-6-5-7-24(25)29-26(31)22-14-17-30(18-15-22)16-13-21-9-11-23(12-10-21)28(2,3)27(32)33/h5-12,22H,4,13-20H2,1-3H3,(H,32,33)
Standard InCHIKey:	ACCMWZWAEFYUGZ-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7103

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	234
0.1-0.2	1214
0.2-0.3	6195
0.3-0.4	16786
0.4-0.5	3374
0.5-0.6	2175
0.6-0.7	894
0.7-0.8	18
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	0.7337	NPC476341
Intermediate Similarity	0.7323	NPC143533
Intermediate Similarity	0.722	NPC57994
Intermediate Similarity	0.722	NPC289299
Intermediate Similarity	0.72	NPC472119
Intermediate Similarity	0.7194	NPC469938
Intermediate Similarity	0.7178	NPC472323
Intermediate Similarity	0.7177	NPC54537
Intermediate Similarity	0.7136	NPC15840
Intermediate Similarity	0.7115	NPC474916
Intermediate Similarity	0.7107	NPC317054
Intermediate Similarity	0.7089	NPC243850
Intermediate Similarity	0.7059	NPC175474
Intermediate Similarity	0.7056	NPC477976
Intermediate Similarity	0.7044	NPC90415
Intermediate Similarity	0.7024	NPC329858
Intermediate Similarity	0.7019	NPC472116
Intermediate Similarity	0.7015	NPC113626
Remote Similarity	0.699	NPC472097
Remote Similarity	0.6981	NPC57398
Remote Similarity	0.698	NPC243058
Remote Similarity	0.6972	NPC54744
Remote Similarity	0.6957	NPC55493
Remote Similarity	0.6952	NPC52557
Remote Similarity	0.6952	NPC102008
Remote Similarity	0.695	NPC211997
Remote Similarity	0.695	NPC234987
Remote Similarity	0.6942	NPC314333
Remote Similarity	0.6927	NPC475778
Remote Similarity	0.6919	NPC241024
Remote Similarity	0.6916	NPC116622
Remote Similarity	0.6912	NPC472107
Remote Similarity	0.6912	NPC234999
Remote Similarity	0.6912	NPC79062
Remote Similarity	0.6901	NPC162730
Remote Similarity	0.69	NPC134586
Remote Similarity	0.6897	NPC159125
Remote Similarity	0.6888	NPC477975
Remote Similarity	0.6887	NPC214428
Remote Similarity	0.6881	NPC469896
Remote Similarity	0.6878	NPC114209
Remote Similarity	0.6878	NPC66210
Remote Similarity	0.6878	NPC478077
Remote Similarity	0.6864	NPC478157
Remote Similarity	0.6863	NPC203635
Remote Similarity	0.6863	NPC258480
Remote Similarity	0.6857	NPC245916
Remote Similarity	0.6847	NPC281049
Remote Similarity	0.6838	NPC171393
Remote Similarity	0.6838	NPC295452
Remote Similarity	0.6837	NPC473376
Remote Similarity	0.6837	NPC314648
Remote Similarity	0.6834	NPC158129
Remote Similarity	0.6833	NPC62995
Remote Similarity	0.6832	NPC133261
Remote Similarity	0.6832	NPC213468
Remote Similarity	0.6832	NPC219336
Remote Similarity	0.6828	NPC187145
Remote Similarity	0.6827	NPC473763
Remote Similarity	0.6827	NPC117244
Remote Similarity	0.6822	NPC474116
Remote Similarity	0.6821	NPC81229
Remote Similarity	0.6821	NPC255229
Remote Similarity	0.682	NPC71238
Remote Similarity	0.6816	NPC472122
Remote Similarity	0.6816	NPC24594
Remote Similarity	0.6814	NPC472104
Remote Similarity	0.6812	NPC111602
Remote Similarity	0.6812	NPC63199
Remote Similarity	0.6812	NPC102338
Remote Similarity	0.6812	NPC196251
Remote Similarity	0.6808	NPC195461
Remote Similarity	0.6808	NPC81654
Remote Similarity	0.6808	NPC249150
Remote Similarity	0.6808	NPC49196
Remote Similarity	0.6808	NPC313985
Remote Similarity	0.6808	NPC79129
Remote Similarity	0.6806	NPC238457
Remote Similarity	0.6806	NPC313345
Remote Similarity	0.6806	NPC315638
Remote Similarity	0.6806	NPC277350
Remote Similarity	0.6806	NPC313796
Remote Similarity	0.6806	NPC314855
Remote Similarity	0.6796	NPC62749
Remote Similarity	0.6789	NPC478158
Remote Similarity	0.6782	NPC217372
Remote Similarity	0.6782	NPC15573
Remote Similarity	0.6782	NPC219848
Remote Similarity	0.6782	NPC183662
Remote Similarity	0.678	NPC285923
Remote Similarity	0.6774	NPC314297
Remote Similarity	0.6774	NPC315545
Remote Similarity	0.677	NPC64216
Remote Similarity	0.6765	NPC477891
Remote Similarity	0.6758	NPC123839
Remote Similarity	0.675	NPC126492
Remote Similarity	0.6749	NPC248462
Remote Similarity	0.6749	NPC256268
Remote Similarity	0.6727	NPC54981
Remote Similarity	0.6724	NPC158055
Remote Similarity	0.6716	NPC187827
Remote Similarity	0.6716	NPC472105
Remote Similarity	0.6716	NPC208060
Remote Similarity	0.6715	NPC94752
Remote Similarity	0.6714	NPC212213
Remote Similarity	0.6714	NPC50503
Remote Similarity	0.6712	NPC477979
Remote Similarity	0.6701	NPC194881
Remote Similarity	0.6701	NPC476219
Remote Similarity	0.67	NPC14325
Remote Similarity	0.67	NPC28848
Remote Similarity	0.6697	NPC118940
Remote Similarity	0.6697	NPC471603
Remote Similarity	0.6696	NPC69843
Remote Similarity	0.6682	NPC314834
Remote Similarity	0.6682	NPC81535
Remote Similarity	0.6681	NPC474896
Remote Similarity	0.6681	NPC220852
Remote Similarity	0.6667	NPC469736
Remote Similarity	0.6667	NPC105758
Remote Similarity	0.6667	NPC282247
Remote Similarity	0.6667	NPC266249
Remote Similarity	0.6667	NPC476688
Remote Similarity	0.6667	NPC476686
Remote Similarity	0.6667	NPC285343
Remote Similarity	0.6667	NPC476874
Remote Similarity	0.6667	NPC141454
Remote Similarity	0.6652	NPC312645
Remote Similarity	0.6652	NPC33949
Remote Similarity	0.6652	NPC31097
Remote Similarity	0.6652	NPC242923
Remote Similarity	0.6651	NPC220151
Remote Similarity	0.6651	NPC19692
Remote Similarity	0.665	NPC317430
Remote Similarity	0.665	NPC472109
Remote Similarity	0.665	NPC472110
Remote Similarity	0.6637	NPC272174
Remote Similarity	0.6636	NPC239954
Remote Similarity	0.6636	NPC165599
Remote Similarity	0.6623	NPC477175
Remote Similarity	0.6623	NPC477176
Remote Similarity	0.6623	NPC470729
Remote Similarity	0.6623	NPC470730
Remote Similarity	0.6622	NPC153980
Remote Similarity	0.6622	NPC6865
Remote Similarity	0.6618	NPC472294
Remote Similarity	0.6618	NPC326575
Remote Similarity	0.6615	NPC476297
Remote Similarity	0.6607	NPC471192
Remote Similarity	0.6604	NPC198673
Remote Similarity	0.6602	NPC144114
Remote Similarity	0.66	NPC56233
Remote Similarity	0.6598	NPC469975
Remote Similarity	0.6596	NPC104483
Remote Similarity	0.6595	NPC475859
Remote Similarity	0.6595	NPC477177
Remote Similarity	0.6595	NPC474877
Remote Similarity	0.6595	NPC475969
Remote Similarity	0.6594	NPC125597
Remote Similarity	0.6593	NPC315804
Remote Similarity	0.6593	NPC313804
Remote Similarity	0.6592	NPC234078
Remote Similarity	0.6592	NPC221100
Remote Similarity	0.6591	NPC470280
Remote Similarity	0.659	NPC193761
Remote Similarity	0.6581	NPC263937
Remote Similarity	0.6581	NPC94428
Remote Similarity	0.6579	NPC42483
Remote Similarity	0.6578	NPC238945
Remote Similarity	0.6577	NPC72956
Remote Similarity	0.6575	NPC471191
Remote Similarity	0.6573	NPC85066
Remote Similarity	0.6573	NPC181502
Remote Similarity	0.6573	NPC280638
Remote Similarity	0.657	NPC19679
Remote Similarity	0.6567	NPC278874
Remote Similarity	0.6567	NPC89987
Remote Similarity	0.6567	NPC165743
Remote Similarity	0.6558	NPC149708
Remote Similarity	0.6558	NPC168911
Remote Similarity	0.6557	NPC472113
Remote Similarity	0.6555	NPC135601
Remote Similarity	0.6555	NPC17273
Remote Similarity	0.6555	NPC141612
Remote Similarity	0.6548	NPC129721
Remote Similarity	0.6547	NPC472098
Remote Similarity	0.6547	NPC75634
Remote Similarity	0.6545	NPC53344
Remote Similarity	0.654	NPC472112
Remote Similarity	0.6538	NPC470003
Remote Similarity	0.6538	NPC21429
Remote Similarity	0.6538	NPC63279
Remote Similarity	0.6538	NPC228835
Remote Similarity	0.6538	NPC46895
Remote Similarity	0.6537	NPC186351
Remote Similarity	0.6537	NPC323244
Remote Similarity	0.6537	NPC64436
Remote Similarity	0.6533	NPC470731
Remote Similarity	0.6533	NPC469928
Remote Similarity	0.6533	NPC470732

Drug Structure

NPD7103 OpenBabel08211711362D 35 38 0 0 0 0 0 0 0 0999 V2000 2.5258 -3.5525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2078 -3.9593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2078 -3.9593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3179 -2.5743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6691 2.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1691 1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6691 2.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6691 0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1097 -2.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9757 -1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9757 -3.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8417 -1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2437 -1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 -1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3776 -1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 -1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 -0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1590 -1.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1097 -1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 -0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8417 -2.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1691 1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6691 0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9135 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5738 -2.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7078 -3.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 1.4013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 -1.0933 0.0000 N 0 0 0 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 -9.5738 -1.5933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4398 -3.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3669 -2.2653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.3059 -2.5933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 28 1 0 0 0 0 3 28 1 0 0 0 0 4 34 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 24 2 0 0 0 0 8 25 2 0 0 0 0 9 11 1 0 0 0 0 9 21 2 0 0 0 0 10 12 2 0 0 0 0 10 21 1 0 0 0 0 11 23 2 0 0 0 0 12 23 1 0 0 0 0 13 16 1 0 0 0 0 13 21 1 0 0 0 0 14 17 1 0 0 0 0 14 22 1 0 0 0 0 15 18 1 0 0 0 0 15 22 1 0 0 0 0 16 30 1 0 0 0 0 17 30 1 0 0 0 0 18 30 1 0 0 0 0 19 20 1 0 0 0 0 19 31 1 0 0 0 0 20 34 1 0 0 0 0 22 26 1 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 29 1 0 0 0 0 25 31 1 0 0 0 0 26 29 2 0 0 0 0 26 31 1 0 0 0 0 27 28 1 0 0 0 0 27 32 2 0 0 0 0 27 33 1 0 0 0 0 33 35 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB11591
ChEMBL	CHEMBL1742423
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI	135954
CAS Number	202189-78-4

Drug Properties

Molecular Weight	463.28
ALogP	0.3309
MLogP	3.88
XLogP	6.065
HDA	6
HBD	1
Rotatable Bonds	14
TPSA	67.59
RO5 Violation	1