NPASS drugs

Drug Information

Drug ID:	NPD7933
Drug Name:	Montelukast
Molecular Formula:	C35H36ClNO3S
Canonical SMILES:	OC(=O)CC1(CS[C@@H](c2cccc(c2)/C=C/c2ccc3c(n2)cc(cc3)Cl)CCc2ccccc2C(O)(C)C)CC1
Standard InCHI:	InChI=1S/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)/b15-10+/t32-/m1/s1
Standard InCHIKey:	UCHDWCPVSPXUMX-TZIWLTJVSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD7933

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	275
0.1-0.2	1507
0.2-0.3	6991
0.3-0.4	14346
0.4-0.5	5343
0.5-0.6	1932
0.6-0.7	495
0.7-0.8	1
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	0.7005	NPC84347
Remote Similarity	0.6898	NPC204303
Remote Similarity	0.6881	NPC203635
Remote Similarity	0.6857	NPC476175
Remote Similarity	0.6839	NPC322644
Remote Similarity	0.6837	NPC470280
Remote Similarity	0.6832	NPC243058
Remote Similarity	0.6806	NPC284102
Remote Similarity	0.675	NPC288785
Remote Similarity	0.6746	NPC85066
Remote Similarity	0.6746	NPC181502
Remote Similarity	0.6732	NPC90415
Remote Similarity	0.673	NPC102008
Remote Similarity	0.6716	NPC293472
Remote Similarity	0.6715	NPC206967
Remote Similarity	0.67	NPC192270
Remote Similarity	0.67	NPC303225
Remote Similarity	0.6683	NPC476319
Remote Similarity	0.6682	NPC61637
Remote Similarity	0.6667	NPC44161
Remote Similarity	0.6651	NPC473747
Remote Similarity	0.6634	NPC219848
Remote Similarity	0.6601	NPC256268
Remote Similarity	0.6601	NPC213468
Remote Similarity	0.66	NPC126492
Remote Similarity	0.6591	NPC250129
Remote Similarity	0.6579	NPC112547
Remote Similarity	0.6573	NPC474916
Remote Similarity	0.657	NPC194040
Remote Similarity	0.6569	NPC198339
Remote Similarity	0.6567	NPC477976
Remote Similarity	0.6557	NPC205403
Remote Similarity	0.6545	NPC475165
Remote Similarity	0.6543	NPC60553
Remote Similarity	0.6517	NPC158129
Remote Similarity	0.6512	NPC475151
Remote Similarity	0.651	NPC288445
Remote Similarity	0.6507	NPC183805
Remote Similarity	0.6502	NPC56618
Remote Similarity	0.6502	NPC160527
Remote Similarity	0.6502	NPC473650
Remote Similarity	0.6495	NPC200743
Remote Similarity	0.649	NPC99428
Remote Similarity	0.6485	NPC34508
Remote Similarity	0.648	NPC26850
Remote Similarity	0.6468	NPC314648
Remote Similarity	0.6465	NPC32200
Remote Similarity	0.6439	NPC270009
Remote Similarity	0.6438	NPC477516
Remote Similarity	0.6438	NPC187456
Remote Similarity	0.6438	NPC18661
Remote Similarity	0.6436	NPC6982
Remote Similarity	0.6429	NPC184476
Remote Similarity	0.6429	NPC255909
Remote Similarity	0.6429	NPC34271
Remote Similarity	0.6429	NPC97388
Remote Similarity	0.6425	NPC133306
Remote Similarity	0.6422	NPC472844
Remote Similarity	0.6422	NPC150048
Remote Similarity	0.6422	NPC203754
Remote Similarity	0.6421	NPC477890
Remote Similarity	0.6418	NPC154293
Remote Similarity	0.6415	NPC141915
Remote Similarity	0.6415	NPC280964
Remote Similarity	0.6415	NPC114335
Remote Similarity	0.6411	NPC160381
Remote Similarity	0.6409	NPC323927
Remote Similarity	0.6408	NPC478032
Remote Similarity	0.64	NPC330009
Remote Similarity	0.64	NPC469928
Remote Similarity	0.6398	NPC329858
Remote Similarity	0.6398	NPC106833
Remote Similarity	0.6398	NPC469497
Remote Similarity	0.6394	NPC165201
Remote Similarity	0.6394	NPC470003
Remote Similarity	0.6389	NPC122718
Remote Similarity	0.6385	NPC45850
Remote Similarity	0.6384	NPC317752
Remote Similarity	0.6384	NPC473547
Remote Similarity	0.6381	NPC206186
Remote Similarity	0.6381	NPC473177
Remote Similarity	0.6379	NPC315893
Remote Similarity	0.6379	NPC316110
Remote Similarity	0.6379	NPC313587
Remote Similarity	0.6376	NPC123019
Remote Similarity	0.6373	NPC469938
Remote Similarity	0.6372	NPC272483
Remote Similarity	0.6372	NPC141454
Remote Similarity	0.6364	NPC314855
Remote Similarity	0.6364	NPC313796
Remote Similarity	0.6364	NPC315638
Remote Similarity	0.6364	NPC313345
Remote Similarity	0.6359	NPC472443
Remote Similarity	0.6355	NPC57994
Remote Similarity	0.6355	NPC289299
Remote Similarity	0.6351	NPC246700
Remote Similarity	0.6351	NPC46413
Remote Similarity	0.6351	NPC128751
Remote Similarity	0.6351	NPC61435
Remote Similarity	0.635	NPC159319
Remote Similarity	0.635	NPC472587
Remote Similarity	0.6347	NPC477135
Remote Similarity	0.6346	NPC472444
Remote Similarity	0.6346	NPC19679
Remote Similarity	0.6341	NPC134586
Remote Similarity	0.6341	NPC288943
Remote Similarity	0.634	NPC323198
Remote Similarity	0.634	NPC187951
Remote Similarity	0.634	NPC124005
Remote Similarity	0.6339	NPC318299
Remote Similarity	0.6335	NPC314297
Remote Similarity	0.6335	NPC315545
Remote Similarity	0.6327	NPC26872
Remote Similarity	0.6324	NPC97525
Remote Similarity	0.6323	NPC234999
Remote Similarity	0.6323	NPC314834
Remote Similarity	0.6321	NPC129042
Remote Similarity	0.6321	NPC314333
Remote Similarity	0.6316	NPC190007
Remote Similarity	0.6316	NPC242446
Remote Similarity	0.6316	NPC475476
Remote Similarity	0.6313	NPC280714
Remote Similarity	0.6311	NPC211997
Remote Similarity	0.6311	NPC283152
Remote Similarity	0.6308	NPC230403
Remote Similarity	0.6306	NPC470931
Remote Similarity	0.6305	NPC280548
Remote Similarity	0.6305	NPC116961
Remote Similarity	0.6304	NPC469312
Remote Similarity	0.6304	NPC478141
Remote Similarity	0.6304	NPC41318
Remote Similarity	0.6303	NPC472323
Remote Similarity	0.6303	NPC119700
Remote Similarity	0.6302	NPC242556
Remote Similarity	0.6301	NPC328318
Remote Similarity	0.6301	NPC328596
Remote Similarity	0.63	NPC47298
Remote Similarity	0.63	NPC315214
Remote Similarity	0.6296	NPC90229
Remote Similarity	0.6294	NPC38736
Remote Similarity	0.6293	NPC312872
Remote Similarity	0.6291	NPC129909
Remote Similarity	0.6287	NPC98187
Remote Similarity	0.6286	NPC473189
Remote Similarity	0.6286	NPC94943
Remote Similarity	0.6284	NPC278451
Remote Similarity	0.6284	NPC79129
Remote Similarity	0.6284	NPC49196
Remote Similarity	0.6284	NPC81654
Remote Similarity	0.6284	NPC313985
Remote Similarity	0.6284	NPC249150
Remote Similarity	0.6284	NPC195461
Remote Similarity	0.628	NPC88363
Remote Similarity	0.6273	NPC165599
Remote Similarity	0.6269	NPC32028
Remote Similarity	0.6267	NPC475778
Remote Similarity	0.6267	NPC50503
Remote Similarity	0.6263	NPC141353
Remote Similarity	0.6262	NPC55493
Remote Similarity	0.6261	NPC474896
Remote Similarity	0.6256	NPC471944
Remote Similarity	0.6256	NPC37548
Remote Similarity	0.6256	NPC478077
Remote Similarity	0.625	NPC222592
Remote Similarity	0.625	NPC168486
Remote Similarity	0.625	NPC15840
Remote Similarity	0.625	NPC473320
Remote Similarity	0.6244	NPC144381
Remote Similarity	0.6239	NPC241024
Remote Similarity	0.6239	NPC33949
Remote Similarity	0.6238	NPC472294
Remote Similarity	0.6238	NPC320394
Remote Similarity	0.6238	NPC477975
Remote Similarity	0.6236	NPC162689
Remote Similarity	0.6236	NPC54102
Remote Similarity	0.6234	NPC188239
Remote Similarity	0.6234	NPC31097
Remote Similarity	0.6233	NPC39679
Remote Similarity	0.6233	NPC103230
Remote Similarity	0.6233	NPC473178
Remote Similarity	0.6228	NPC96131
Remote Similarity	0.6227	NPC57398
Remote Similarity	0.6227	NPC193761
Remote Similarity	0.6223	NPC475424
Remote Similarity	0.6223	NPC79107
Remote Similarity	0.6222	NPC9894
Remote Similarity	0.6221	NPC232130
Remote Similarity	0.6221	NPC153042
Remote Similarity	0.622	NPC302191
Remote Similarity	0.622	NPC153400
Remote Similarity	0.6219	NPC16667
Remote Similarity	0.6216	NPC317373
Remote Similarity	0.6214	NPC472586
Remote Similarity	0.6213	NPC473806
Remote Similarity	0.6213	NPC471634
Remote Similarity	0.6212	NPC471458
Remote Similarity	0.6212	NPC207726
Remote Similarity	0.6207	NPC41717
Remote Similarity	0.6204	NPC195314
Remote Similarity	0.6204	NPC276517

Drug Structure

NPD7933 OpenBabel08211712032D 43 47 0 0 1 0 0 0 0 0999 V2000 2.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9641 3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 5.0000 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 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 3.5000 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 4.3301 4.5000 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 -1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 2.0000 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 1.7321 0.0000 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 6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -1.0000 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 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -1.0000 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 3.0000 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 5.1962 0.0000 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 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 Cl 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 7.7942 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 34 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 24 1 0 0 0 0 7 25 2 0 0 0 0 8 27 2 0 0 0 0 9 30 2 0 0 0 0 10 15 2 0 0 0 0 10 24 1 0 0 0 0 11 14 2 0 0 0 0 11 26 1 0 0 0 0 12 16 2 0 0 0 0 12 26 1 0 0 0 0 13 17 1 0 0 0 0 13 25 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 29 1 0 0 0 0 18 19 1 0 0 0 0 18 35 1 0 0 0 0 19 35 1 0 0 0 0 20 24 2 0 0 0 0 20 27 1 0 0 0 0 21 28 2 0 0 0 0 21 31 1 0 0 0 0 22 33 1 0 0 0 0 22 35 1 0 0 0 0 23 35 1 0 0 0 0 23 41 1 0 0 0 0 25 30 1 0 0 0 0 26 31 2 0 0 0 0 27 32 1 0 0 0 0 28 36 1 0 0 0 0 29 37 2 0 0 0 0 30 34 1 0 0 0 0 31 37 1 0 0 0 0 32 17 1 1 0 0 0 32 41 1 0 0 0 0 33 38 2 0 0 0 0 33 39 1 0 0 0 0 34 40 1 0 0 0 0 39 42 1 0 0 0 0 40 43 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000309
DrugBank	DB00471
ChEMBL	CHEMBL787
IUPHAR/BPS	3340
PharmaGKB	PA450546
KEGG Drug
PubChem CID	5281040
ChEBI	50730
CAS Number	158966-92-8

Drug Properties

Molecular Weight	585.21
ALogP	1.2221
MLogP	4.65
XLogP	11.095
HDA	4
HBD	2
Rotatable Bonds	17
TPSA	95.72
RO5 Violation	2