NPASS drugs

Drug Information

Drug ID:	NPD7567
Drug Name:	Zafirlukast
Molecular Formula:	C31H33N3O6S
Canonical SMILES:	COc1cc(ccc1Cc1cn(c2c1cc(cc2)N=C(OC1CCCC1)O)C)C(=NS(=O)(=O)c1ccccc1C)O
Standard InCHI:	InChI=1S/C31H33N3O6S/c1-20-8-4-7-11-29(20)41(37,38)33-30(35)22-13-12-21(28(17-22)39-3)16-23-19-34(2)27-15-14-24(18-26(23)27)32-31(36)40-25-9-5-6-10-25/h4,7-8,11-15,17-19,25H,5-6,9-10,16H2,1-3H3,(H,32,36)(H,33,35)
Standard InCHIKey:	YEEZWCHGZNKEEK-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD7567

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	405
0.1-0.2	1946
0.2-0.3	9842
0.3-0.4	4503
0.4-0.5	10854
0.5-0.6	2251
0.6-0.7	994
0.7-0.8	95
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	0.7897	NPC475774
Intermediate Similarity	0.7679	NPC100079
Intermediate Similarity	0.7679	NPC23614
Intermediate Similarity	0.7658	NPC149471
Intermediate Similarity	0.7658	NPC271215
Intermediate Similarity	0.7644	NPC46451
Intermediate Similarity	0.7621	NPC118121
Intermediate Similarity	0.76	NPC204446
Intermediate Similarity	0.7545	NPC235076
Intermediate Similarity	0.7523	NPC188420
Intermediate Similarity	0.7489	NPC208284
Intermediate Similarity	0.7477	NPC307963
Intermediate Similarity	0.7455	NPC202768
Intermediate Similarity	0.7455	NPC53069
Intermediate Similarity	0.7455	NPC296482
Intermediate Similarity	0.7422	NPC266931
Intermediate Similarity	0.7407	NPC251090
Intermediate Similarity	0.7387	NPC313189
Intermediate Similarity	0.7383	NPC92111
Intermediate Similarity	0.7378	NPC202605
Intermediate Similarity	0.7378	NPC112206
Intermediate Similarity	0.7378	NPC251160
Intermediate Similarity	0.7378	NPC171409
Intermediate Similarity	0.7378	NPC96405
Intermediate Similarity	0.7376	NPC329708
Intermediate Similarity	0.7376	NPC165349
Intermediate Similarity	0.7376	NPC274291
Intermediate Similarity	0.7376	NPC47059
Intermediate Similarity	0.7376	NPC264166
Intermediate Similarity	0.7376	NPC118832
Intermediate Similarity	0.7352	NPC234197
Intermediate Similarity	0.7352	NPC477019
Intermediate Similarity	0.7336	NPC76748
Intermediate Similarity	0.7309	NPC135549
Intermediate Similarity	0.7304	NPC132642
Intermediate Similarity	0.7297	NPC36229
Intermediate Similarity	0.7297	NPC476581
Intermediate Similarity	0.7297	NPC16452
Intermediate Similarity	0.729	NPC296527
Intermediate Similarity	0.728	NPC11408
Intermediate Similarity	0.7273	NPC284141
Intermediate Similarity	0.7269	NPC478074
Intermediate Similarity	0.7265	NPC472111
Intermediate Similarity	0.7244	NPC469589
Intermediate Similarity	0.7227	NPC476582
Intermediate Similarity	0.7227	NPC476578
Intermediate Similarity	0.7227	NPC4071
Intermediate Similarity	0.722	NPC285558
Intermediate Similarity	0.722	NPC217554
Intermediate Similarity	0.7212	NPC11464
Intermediate Similarity	0.72	NPC82548
Intermediate Similarity	0.7198	NPC310118
Intermediate Similarity	0.7191	NPC110151
Intermediate Similarity	0.7189	NPC99666
Intermediate Similarity	0.7189	NPC133140
Intermediate Similarity	0.7189	NPC195268
Intermediate Similarity	0.7162	NPC31930
Intermediate Similarity	0.7155	NPC174049
Intermediate Similarity	0.7137	NPC290689
Intermediate Similarity	0.713	NPC170114
Intermediate Similarity	0.7119	NPC473185
Intermediate Similarity	0.7117	NPC176538
Intermediate Similarity	0.7116	NPC171171
Intermediate Similarity	0.7113	NPC96584
Intermediate Similarity	0.7113	NPC255800
Intermediate Similarity	0.7112	NPC213530
Intermediate Similarity	0.7112	NPC193267
Intermediate Similarity	0.7111	NPC474145
Intermediate Similarity	0.7111	NPC475841
Intermediate Similarity	0.7094	NPC122463
Intermediate Similarity	0.7093	NPC174672
Intermediate Similarity	0.7087	NPC470549
Intermediate Similarity	0.7076	NPC214980
Intermediate Similarity	0.7074	NPC94157
Intermediate Similarity	0.7072	NPC287437
Intermediate Similarity	0.707	NPC314002
Intermediate Similarity	0.7067	NPC475070
Intermediate Similarity	0.7061	NPC5145
Intermediate Similarity	0.7059	NPC77555
Intermediate Similarity	0.7054	NPC295228
Intermediate Similarity	0.7048	NPC470931
Intermediate Similarity	0.7032	NPC114335
Intermediate Similarity	0.7032	NPC141915
Intermediate Similarity	0.7032	NPC280964
Intermediate Similarity	0.7023	NPC204717
Intermediate Similarity	0.7022	NPC223427
Intermediate Similarity	0.7018	NPC174758
Intermediate Similarity	0.7014	NPC13880
Intermediate Similarity	0.7014	NPC194967
Intermediate Similarity	0.7009	NPC477533
Intermediate Similarity	0.7008	NPC99891
Intermediate Similarity	0.7004	NPC193777
Intermediate Similarity	0.7004	NPC202503
Intermediate Similarity	0.7	NPC316981
Intermediate Similarity	0.7	NPC473180
Remote Similarity	0.6987	NPC470020
Remote Similarity	0.6987	NPC167860
Remote Similarity	0.6987	NPC123976
Remote Similarity	0.6982	NPC156704
Remote Similarity	0.6982	NPC70956
Remote Similarity	0.6982	NPC243834
Remote Similarity	0.6977	NPC220765
Remote Similarity	0.6971	NPC470889
Remote Similarity	0.696	NPC470164
Remote Similarity	0.696	NPC323345
Remote Similarity	0.696	NPC476106
Remote Similarity	0.6959	NPC204385
Remote Similarity	0.6958	NPC477531
Remote Similarity	0.6958	NPC201508
Remote Similarity	0.6947	NPC245816
Remote Similarity	0.6947	NPC476138
Remote Similarity	0.6946	NPC252251
Remote Similarity	0.6941	NPC469497
Remote Similarity	0.6941	NPC106833
Remote Similarity	0.6933	NPC232727
Remote Similarity	0.693	NPC206201
Remote Similarity	0.6929	NPC469554
Remote Similarity	0.6926	NPC472098
Remote Similarity	0.692	NPC128823
Remote Similarity	0.6917	NPC209174
Remote Similarity	0.6907	NPC477532
Remote Similarity	0.6906	NPC224928
Remote Similarity	0.6906	NPC267928
Remote Similarity	0.6903	NPC211813
Remote Similarity	0.69	NPC476465
Remote Similarity	0.6898	NPC176127
Remote Similarity	0.6897	NPC469592
Remote Similarity	0.6897	NPC471080
Remote Similarity	0.6895	NPC128751
Remote Similarity	0.6894	NPC473179
Remote Similarity	0.6889	NPC315957
Remote Similarity	0.6889	NPC121772
Remote Similarity	0.6885	NPC473183
Remote Similarity	0.6875	NPC477607
Remote Similarity	0.6875	NPC476997
Remote Similarity	0.6872	NPC473184
Remote Similarity	0.687	NPC210296
Remote Similarity	0.6862	NPC227908
Remote Similarity	0.6856	NPC193238
Remote Similarity	0.6855	NPC470504
Remote Similarity	0.6855	NPC208522
Remote Similarity	0.6854	NPC312872
Remote Similarity	0.6853	NPC26679
Remote Similarity	0.6853	NPC48353
Remote Similarity	0.6851	NPC469594
Remote Similarity	0.6851	NPC173080
Remote Similarity	0.6851	NPC477609
Remote Similarity	0.6851	NPC473822
Remote Similarity	0.6846	NPC476998
Remote Similarity	0.6846	NPC476996
Remote Similarity	0.6842	NPC137929
Remote Similarity	0.6842	NPC164374
Remote Similarity	0.6842	NPC470500
Remote Similarity	0.6838	NPC470799
Remote Similarity	0.6838	NPC8022
Remote Similarity	0.6838	NPC274982
Remote Similarity	0.6838	NPC478080
Remote Similarity	0.6838	NPC288349
Remote Similarity	0.6831	NPC22481
Remote Similarity	0.6828	NPC475112
Remote Similarity	0.6828	NPC470678
Remote Similarity	0.6828	NPC291535
Remote Similarity	0.6828	NPC475085
Remote Similarity	0.6826	NPC475910
Remote Similarity	0.6826	NPC287208
Remote Similarity	0.6818	NPC475253
Remote Similarity	0.6816	NPC285343
Remote Similarity	0.6814	NPC329793
Remote Similarity	0.6814	NPC11017
Remote Similarity	0.6812	NPC26850
Remote Similarity	0.681	NPC471178
Remote Similarity	0.6809	NPC476041
Remote Similarity	0.6809	NPC304926
Remote Similarity	0.6807	NPC280272
Remote Similarity	0.6806	NPC168486
Remote Similarity	0.6806	NPC222592
Remote Similarity	0.6805	NPC476994
Remote Similarity	0.6805	NPC314954
Remote Similarity	0.6803	NPC253675
Remote Similarity	0.6802	NPC477066
Remote Similarity	0.6802	NPC324149
Remote Similarity	0.6798	NPC200836
Remote Similarity	0.6794	NPC177404
Remote Similarity	0.6792	NPC24370
Remote Similarity	0.6792	NPC470018
Remote Similarity	0.6792	NPC319232
Remote Similarity	0.6791	NPC184964
Remote Similarity	0.6787	NPC472434
Remote Similarity	0.6786	NPC472193
Remote Similarity	0.6786	NPC183537
Remote Similarity	0.6778	NPC322482
Remote Similarity	0.6777	NPC278525
Remote Similarity	0.6776	NPC108342
Remote Similarity	0.6774	NPC473540
Remote Similarity	0.6774	NPC478081
Remote Similarity	0.6773	NPC46580
Remote Similarity	0.6771	NPC106937
Remote Similarity	0.6771	NPC329541
Remote Similarity	0.6767	NPC199667
Remote Similarity	0.6765	NPC60621

Drug Structure

NPD7567 OpenBabel08211712022D 43 47 0 0 0 0 0 0 0 0999 V2000 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2319 -4.3092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6952 -0.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3861 -1.7073 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 -0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8861 -0.1685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3861 -1.7073 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 4.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8966 -2.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1535 -3.1237 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 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7377 -1.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5933 -2.6456 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 4.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 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 8.6887 -1.4765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0771 -0.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9945 -1.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2024 -2.8147 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 -0.0000 1.0000 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 10.3829 -1.1164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4319 -0.8073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3364 -3.3147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5908 -2.0945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1261 -0.4472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8477 -2.7636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 34 1 0 0 0 0 3 39 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 20 2 0 0 0 0 9 25 1 0 0 0 0 10 25 1 0 0 0 0 11 29 2 0 0 0 0 12 13 2 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 14 15 2 0 0 0 0 14 24 1 0 0 0 0 15 27 1 0 0 0 0 16 21 1 0 0 0 0 16 23 1 0 0 0 0 17 22 2 0 0 0 0 17 28 1 0 0 0 0 18 24 2 0 0 0 0 18 26 1 0 0 0 0 19 23 2 0 0 0 0 19 34 1 0 0 0 0 20 29 1 0 0 0 0 21 28 2 0 0 0 0 22 30 1 0 0 0 0 23 26 1 0 0 0 0 24 32 1 0 0 0 0 25 40 1 0 0 0 0 26 27 2 0 0 0 0 27 34 1 0 0 0 0 28 39 1 0 0 0 0 29 41 1 0 0 0 0 30 33 2 3 0 0 0 30 35 1 0 0 0 0 31 32 2 3 0 0 0 31 36 1 0 0 0 0 31 40 1 0 0 0 0 33 41 1 0 0 0 0 35 42 1 0 0 0 0 36 43 1 0 0 0 0 37 41 2 0 0 0 0 38 41 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000091
DrugBank	DB00549
ChEMBL	CHEMBL603
IUPHAR/BPS	3322
PharmaGKB	PA451949
KEGG Drug	D00411
PubChem CID	5717
ChEBI	10100
CAS Number	107753-78-6

Drug Properties

Molecular Weight	575.21
ALogP	-0.7243
MLogP	3.77
XLogP	6.999
HDA	8
HBD	2
Rotatable Bonds	14
TPSA	131.09
RO5 Violation	1