NPASS drugs

Drug Information

Drug ID:	NPD7192
Drug Name:	flezelastine
Molecular Formula:	C29H30FN3O
Canonical SMILES:	Fc1ccc(cc1)Cc1nn(C2CCCN(CC2)CCc2ccccc2)c(=O)c2c1cccc2
Standard InCHI:	InChI=1S/C29H30FN3O/c30-24-14-12-23(13-15-24)21-28-26-10-4-5-11-27(26)29(34)33(31-28)25-9-6-18-32(20-17-25)19-16-22-7-2-1-3-8-22/h1-5,7-8,10-15,25H,6,9,16-21H2
Standard InCHIKey:	HQFSNUYUXXPVKL-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7192

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	307
0.1-0.2	1945
0.2-0.3	8828
0.3-0.4	12077
0.4-0.5	6631
0.5-0.6	1020
0.6-0.7	79
0.7-0.8	3
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	0.7305	NPC79698
Intermediate Similarity	0.7123	NPC473962
Intermediate Similarity	0.7055	NPC126458
Remote Similarity	0.675	NPC117032
Remote Similarity	0.6741	NPC55529
Remote Similarity	0.6716	NPC167336
Remote Similarity	0.6667	NPC256452
Remote Similarity	0.6667	NPC473498
Remote Similarity	0.6645	NPC300299
Remote Similarity	0.6593	NPC473418
Remote Similarity	0.6573	NPC220698
Remote Similarity	0.6556	NPC207428
Remote Similarity	0.6544	NPC45033
Remote Similarity	0.6538	NPC471574
Remote Similarity	0.6525	NPC33742
Remote Similarity	0.6483	NPC27833
Remote Similarity	0.6479	NPC473573
Remote Similarity	0.6478	NPC313850
Remote Similarity	0.6415	NPC136002
Remote Similarity	0.641	NPC83214
Remote Similarity	0.6408	NPC246904
Remote Similarity	0.6338	NPC35850
Remote Similarity	0.6338	NPC276949
Remote Similarity	0.6327	NPC257490
Remote Similarity	0.6319	NPC285926
Remote Similarity	0.6319	NPC315276
Remote Similarity	0.6319	NPC14672
Remote Similarity	0.6316	NPC179224
Remote Similarity	0.6308	NPC470926
Remote Similarity	0.6301	NPC226143
Remote Similarity	0.6258	NPC316104
Remote Similarity	0.6258	NPC162417
Remote Similarity	0.625	NPC111428
Remote Similarity	0.625	NPC473322
Remote Similarity	0.6242	NPC122553
Remote Similarity	0.6236	NPC470205
Remote Similarity	0.6234	NPC53044
Remote Similarity	0.6228	NPC84317
Remote Similarity	0.6226	NPC2823
Remote Similarity	0.6205	NPC295021
Remote Similarity	0.6201	NPC21429
Remote Similarity	0.619	NPC291962
Remote Similarity	0.619	NPC177684
Remote Similarity	0.6169	NPC255447
Remote Similarity	0.6164	NPC470545
Remote Similarity	0.6164	NPC207554
Remote Similarity	0.6159	NPC275467
Remote Similarity	0.6149	NPC258531
Remote Similarity	0.6149	NPC112373
Remote Similarity	0.6149	NPC161956
Remote Similarity	0.6131	NPC239854
Remote Similarity	0.6124	NPC17497
Remote Similarity	0.6124	NPC305602
Remote Similarity	0.6122	NPC470546
Remote Similarity	0.6107	NPC314192
Remote Similarity	0.6105	NPC471130
Remote Similarity	0.6096	NPC239357
Remote Similarity	0.6096	NPC470544
Remote Similarity	0.6095	NPC477887
Remote Similarity	0.6095	NPC104345
Remote Similarity	0.6082	NPC88970
Remote Similarity	0.6074	NPC472258
Remote Similarity	0.6065	NPC157311
Remote Similarity	0.6059	NPC154478
Remote Similarity	0.6057	NPC355
Remote Similarity	0.6051	NPC266425
Remote Similarity	0.6045	NPC329430
Remote Similarity	0.6045	NPC472880
Remote Similarity	0.6044	NPC141612
Remote Similarity	0.6044	NPC135601
Remote Similarity	0.6044	NPC17273
Remote Similarity	0.6039	NPC150863
Remote Similarity	0.6037	NPC324445
Remote Similarity	0.6026	NPC44805
Remote Similarity	0.6026	NPC474082
Remote Similarity	0.6026	NPC175726
Remote Similarity	0.6026	NPC8761
Remote Similarity	0.6023	NPC73644
Remote Similarity	0.6	NPC314431
Remote Similarity	0.6	NPC472245
Remote Similarity	0.6	NPC71684
Remote Similarity	0.6	NPC280807
Remote Similarity	0.5989	NPC133003
Remote Similarity	0.5987	NPC192533
Remote Similarity	0.5963	NPC130251
Remote Similarity	0.5957	NPC471447
Remote Similarity	0.5954	NPC267262
Remote Similarity	0.5946	NPC313449
Remote Similarity	0.5943	NPC475248
Remote Similarity	0.5943	NPC63047
Remote Similarity	0.5933	NPC200964
Remote Similarity	0.5928	NPC471191
Remote Similarity	0.5926	NPC471164
Remote Similarity	0.5926	NPC301760
Remote Similarity	0.5924	NPC40364
Remote Similarity	0.5909	NPC136453
Remote Similarity	0.5904	NPC254798
Remote Similarity	0.5901	NPC153007
Remote Similarity	0.5897	NPC200589
Remote Similarity	0.5896	NPC473661
Remote Similarity	0.5887	NPC143516
Remote Similarity	0.5887	NPC474695
Remote Similarity	0.5882	NPC22746
Remote Similarity	0.5882	NPC222466
Remote Similarity	0.5882	NPC285394
Remote Similarity	0.5871	NPC105114
Remote Similarity	0.5871	NPC152850
Remote Similarity	0.5871	NPC239990
Remote Similarity	0.5871	NPC89923
Remote Similarity	0.5871	NPC71933
Remote Similarity	0.5865	NPC19256
Remote Similarity	0.586	NPC120251
Remote Similarity	0.586	NPC471195
Remote Similarity	0.586	NPC471196
Remote Similarity	0.5857	NPC202613
Remote Similarity	0.5852	NPC71140
Remote Similarity	0.5852	NPC291070
Remote Similarity	0.5852	NPC246757
Remote Similarity	0.5845	NPC474973
Remote Similarity	0.5845	NPC474804
Remote Similarity	0.5845	NPC130898
Remote Similarity	0.5844	NPC101719
Remote Similarity	0.5839	NPC77992
Remote Similarity	0.5839	NPC311242
Remote Similarity	0.5839	NPC192209
Remote Similarity	0.5833	NPC237188
Remote Similarity	0.5833	NPC470019
Remote Similarity	0.5828	NPC279385
Remote Similarity	0.5828	NPC179605
Remote Similarity	0.5823	NPC325479
Remote Similarity	0.5819	NPC471943
Remote Similarity	0.5806	NPC322433
Remote Similarity	0.5805	NPC194881
Remote Similarity	0.5801	NPC474041
Remote Similarity	0.5793	NPC319579
Remote Similarity	0.5793	NPC238499
Remote Similarity	0.5789	NPC418308
Remote Similarity	0.5789	NPC103292
Remote Similarity	0.5782	NPC187036
Remote Similarity	0.5778	NPC475427
Remote Similarity	0.5776	NPC325599
Remote Similarity	0.5775	NPC476198
Remote Similarity	0.5771	NPC189116
Remote Similarity	0.5771	NPC113056
Remote Similarity	0.5771	NPC138293
Remote Similarity	0.5766	NPC219573
Remote Similarity	0.5766	NPC185208
Remote Similarity	0.5753	NPC181390
Remote Similarity	0.5752	NPC39818
Remote Similarity	0.5752	NPC268534
Remote Similarity	0.5749	NPC246412
Remote Similarity	0.5745	NPC471317
Remote Similarity	0.5742	NPC4974
Remote Similarity	0.5735	NPC289883
Remote Similarity	0.5732	NPC186284
Remote Similarity	0.5732	NPC313722
Remote Similarity	0.5732	NPC22082
Remote Similarity	0.573	NPC308931
Remote Similarity	0.573	NPC99939
Remote Similarity	0.5723	NPC246913
Remote Similarity	0.5722	NPC469529
Remote Similarity	0.5722	NPC248862
Remote Similarity	0.5714	NPC472879
Remote Similarity	0.5714	NPC478185
Remote Similarity	0.5714	NPC476993
Remote Similarity	0.5714	NPC473360
Remote Similarity	0.5706	NPC469560
Remote Similarity	0.5706	NPC65408
Remote Similarity	0.5706	NPC114637
Remote Similarity	0.5706	NPC66936
Remote Similarity	0.5696	NPC9856
Remote Similarity	0.5692	NPC104070
Remote Similarity	0.5691	NPC324091
Remote Similarity	0.569	NPC80681
Remote Similarity	0.5683	NPC286994
Remote Similarity	0.5683	NPC88110
Remote Similarity	0.5683	NPC49994
Remote Similarity	0.5682	NPC478182
Remote Similarity	0.568	NPC109787
Remote Similarity	0.5679	NPC43755
Remote Similarity	0.5677	NPC471199
Remote Similarity	0.5676	NPC57051
Remote Similarity	0.5676	NPC296163
Remote Similarity	0.5674	NPC70949
Remote Similarity	0.5672	NPC325709
Remote Similarity	0.5672	NPC113307
Remote Similarity	0.5671	NPC472243
Remote Similarity	0.5669	NPC210950
Remote Similarity	0.5669	NPC476950
Remote Similarity	0.5669	NPC199738
Remote Similarity	0.5663	NPC469537
Remote Similarity	0.5663	NPC478040
Remote Similarity	0.5662	NPC59677
Remote Similarity	0.566	NPC316746
Remote Similarity	0.5659	NPC12936
Remote Similarity	0.5659	NPC273033
Remote Similarity	0.5655	NPC478039
Remote Similarity	0.5655	NPC473676
Remote Similarity	0.5654	NPC198401
Remote Similarity	0.5646	NPC475013

Drug Structure

NPD7192 OpenBabel08211711362D 34 38 0 0 1 0 0 0 0 0999 V2000 -2.7543 4.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3204 3.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7515 4.6915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5243 2.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8837 2.8895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3148 3.8652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7913 1.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4443 2.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6923 -0.0633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5132 2.0283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0104 1.2370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6478 0.2314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8809 2.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 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 1.7321 -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 6.0622 -1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0132 1.1623 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 -0.8660 -1.5000 0.0000 O 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 7 1 0 0 0 0 3 8 2 0 0 0 0 4 5 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 6 18 1 0 0 0 0 7 22 2 0 0 0 0 8 22 1 0 0 0 0 9 25 1 0 0 0 0 10 26 2 0 0 0 0 11 27 2 0 0 0 0 12 14 1 0 0 0 0 12 23 2 0 0 0 0 13 15 2 0 0 0 0 13 23 1 0 0 0 0 14 24 2 0 0 0 0 15 24 1 0 0 0 0 16 19 1 0 0 0 0 16 22 1 0 0 0 0 17 20 1 0 0 0 0 17 25 1 0 0 0 0 18 32 1 0 0 0 0 19 32 1 0 0 0 0 20 32 1 0 0 0 0 21 23 1 0 0 0 0 21 28 1 0 0 0 0 24 30 1 0 0 0 0 25 33 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 31 2 0 0 0 0 29 33 1 0 0 0 0 29 34 2 0 0 0 0 31 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB009490
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	455.24
ALogP	-0.8367
MLogP	4.1
XLogP	8.996
HDA	4
HBD	0
Rotatable Bonds	7
TPSA	35.91
RO5 Violation	1