NPASS drugs

Drug Information

Drug ID:	NPD6342
Drug Name:	zanapezil
Molecular Formula:	C25H32N2O
Canonical SMILES:	O=C(c1ccc2c(c1)NCCCC2)CCC1CCN(CC1)Cc1ccccc1
Standard InCHI:	InChI=1S/C25H32N2O/c28-25(23-11-10-22-8-4-5-15-26-24(22)18-23)12-9-20-13-16-27(17-14-20)19-21-6-2-1-3-7-21/h1-3,6-7,10-11,18,20,26H,4-5,8-9,12-17,19H2
Standard InCHIKey:	PMBLXLOXUGVTGB-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6342

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	254
0.1-0.2	1644
0.2-0.3	8044
0.3-0.4	12371
0.4-0.5	6245
0.5-0.6	1939
0.6-0.7	350
0.7-0.8	42
0.8-0.85	1
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	0.8333	NPC268534
Intermediate Similarity	0.7985	NPC103292
Intermediate Similarity	0.7985	NPC257490
Intermediate Similarity	0.797	NPC226143
Intermediate Similarity	0.791	NPC179605
Intermediate Similarity	0.791	NPC258531
Intermediate Similarity	0.791	NPC279385
Intermediate Similarity	0.791	NPC161956
Intermediate Similarity	0.791	NPC112373
Intermediate Similarity	0.7836	NPC291962
Intermediate Similarity	0.7836	NPC177684
Intermediate Similarity	0.7714	NPC209389
Intermediate Similarity	0.7692	NPC316104
Intermediate Similarity	0.7692	NPC162417
Intermediate Similarity	0.7681	NPC192533
Intermediate Similarity	0.7467	NPC136002
Intermediate Similarity	0.7413	NPC472245
Intermediate Similarity	0.741	NPC39818
Intermediate Similarity	0.7357	NPC254698
Intermediate Similarity	0.7273	NPC471743
Intermediate Similarity	0.7267	NPC471574
Intermediate Similarity	0.7267	NPC471164
Intermediate Similarity	0.7254	NPC472244
Intermediate Similarity	0.7254	NPC470343
Intermediate Similarity	0.725	NPC469741
Intermediate Similarity	0.7222	NPC150863
Intermediate Similarity	0.7214	NPC475915
Intermediate Similarity	0.7197	NPC172170
Intermediate Similarity	0.7172	NPC280807
Intermediate Similarity	0.7172	NPC314431
Intermediate Similarity	0.7162	NPC300299
Intermediate Similarity	0.7161	NPC109787
Intermediate Similarity	0.7152	NPC2823
Intermediate Similarity	0.7134	NPC117032
Intermediate Similarity	0.7134	NPC472118
Intermediate Similarity	0.7059	NPC470317
Intermediate Similarity	0.7055	NPC194562
Intermediate Similarity	0.7045	NPC167336
Intermediate Similarity	0.7012	NPC279527
Intermediate Similarity	0.7012	NPC214960
Intermediate Similarity	0.7007	NPC57051
Intermediate Similarity	0.7007	NPC126458
Intermediate Similarity	0.7006	NPC473329
Remote Similarity	0.6993	NPC472241
Remote Similarity	0.6947	NPC291610
Remote Similarity	0.6914	NPC313293
Remote Similarity	0.6908	NPC83214
Remote Similarity	0.6908	NPC469560
Remote Similarity	0.6889	NPC302790
Remote Similarity	0.6887	NPC471123
Remote Similarity	0.6875	NPC295021
Remote Similarity	0.6863	NPC472243
Remote Similarity	0.6863	NPC207554
Remote Similarity	0.6863	NPC130251
Remote Similarity	0.6859	NPC472242
Remote Similarity	0.6852	NPC222029
Remote Similarity	0.6849	NPC322433
Remote Similarity	0.6849	NPC252794
Remote Similarity	0.6846	NPC53044
Remote Similarity	0.6835	NPC237649
Remote Similarity	0.6835	NPC300596
Remote Similarity	0.6829	NPC176983
Remote Similarity	0.6815	NPC79618
Remote Similarity	0.681	NPC276085
Remote Similarity	0.6788	NPC271797
Remote Similarity	0.6788	NPC138293
Remote Similarity	0.6788	NPC113056
Remote Similarity	0.6788	NPC21174
Remote Similarity	0.6784	NPC475094
Remote Similarity	0.6768	NPC309531
Remote Similarity	0.6768	NPC472102
Remote Similarity	0.6763	NPC470205
Remote Similarity	0.6755	NPC253476
Remote Similarity	0.6753	NPC315051
Remote Similarity	0.6742	NPC272458
Remote Similarity	0.6738	NPC313673
Remote Similarity	0.6733	NPC40364
Remote Similarity	0.6731	NPC478040
Remote Similarity	0.6727	NPC286871
Remote Similarity	0.6727	NPC282339
Remote Similarity	0.6727	NPC99632
Remote Similarity	0.6711	NPC173295
Remote Similarity	0.671	NPC43477
Remote Similarity	0.6709	NPC478039
Remote Similarity	0.6707	NPC193410
Remote Similarity	0.6707	NPC36495
Remote Similarity	0.669	NPC313449
Remote Similarity	0.6689	NPC58827
Remote Similarity	0.6689	NPC307437
Remote Similarity	0.6689	NPC72473
Remote Similarity	0.6687	NPC29285
Remote Similarity	0.6687	NPC144691
Remote Similarity	0.6686	NPC292265
Remote Similarity	0.6667	NPC224970
Remote Similarity	0.6667	NPC167724
Remote Similarity	0.6667	NPC79698
Remote Similarity	0.6667	NPC63047
Remote Similarity	0.6667	NPC475248
Remote Similarity	0.6667	NPC248117
Remote Similarity	0.6667	NPC223595
Remote Similarity	0.6647	NPC177261
Remote Similarity	0.6646	NPC61013
Remote Similarity	0.6622	NPC119326
Remote Similarity	0.6607	NPC182131
Remote Similarity	0.6604	NPC264589
Remote Similarity	0.6603	NPC22082
Remote Similarity	0.6603	NPC301760
Remote Similarity	0.6603	NPC186284
Remote Similarity	0.6603	NPC316202
Remote Similarity	0.6591	NPC133003
Remote Similarity	0.6588	NPC318183
Remote Similarity	0.6582	NPC314186
Remote Similarity	0.6569	NPC434
Remote Similarity	0.6566	NPC27904
Remote Similarity	0.6566	NPC474058
Remote Similarity	0.6557	NPC34837
Remote Similarity	0.655	NPC96901
Remote Similarity	0.6545	NPC113946
Remote Similarity	0.6543	NPC66936
Remote Similarity	0.6536	NPC324091
Remote Similarity	0.6534	NPC471742
Remote Similarity	0.6532	NPC284775
Remote Similarity	0.6527	NPC293458
Remote Similarity	0.6519	NPC469537
Remote Similarity	0.6513	NPC207428
Remote Similarity	0.6513	NPC473962
Remote Similarity	0.6512	NPC470548
Remote Similarity	0.649	NPC187231
Remote Similarity	0.6488	NPC204867
Remote Similarity	0.6488	NPC189116
Remote Similarity	0.6485	NPC63370
Remote Similarity	0.6485	NPC36836
Remote Similarity	0.6478	NPC130797
Remote Similarity	0.6471	NPC38262
Remote Similarity	0.6467	NPC145754
Remote Similarity	0.6464	NPC216550
Remote Similarity	0.6461	NPC17273
Remote Similarity	0.6461	NPC135601
Remote Similarity	0.6461	NPC141612
Remote Similarity	0.6461	NPC473615
Remote Similarity	0.6458	NPC192209
Remote Similarity	0.6453	NPC242269
Remote Similarity	0.6453	NPC252572
Remote Similarity	0.645	NPC71132
Remote Similarity	0.6446	NPC123241
Remote Similarity	0.6441	NPC467063
Remote Similarity	0.6441	NPC21429
Remote Similarity	0.6437	NPC237188
Remote Similarity	0.6433	NPC471943
Remote Similarity	0.6429	NPC199737
Remote Similarity	0.6429	NPC472121
Remote Similarity	0.6429	NPC326422
Remote Similarity	0.6425	NPC229484
Remote Similarity	0.642	NPC242000
Remote Similarity	0.6415	NPC314287
Remote Similarity	0.6414	NPC264580
Remote Similarity	0.6412	NPC291070
Remote Similarity	0.6412	NPC246757
Remote Similarity	0.6408	NPC187036
Remote Similarity	0.6404	NPC259626
Remote Similarity	0.6398	NPC470579
Remote Similarity	0.6389	NPC477998
Remote Similarity	0.6389	NPC292675
Remote Similarity	0.6384	NPC477159
Remote Similarity	0.6379	NPC264482
Remote Similarity	0.6379	NPC203202
Remote Similarity	0.6375	NPC470822
Remote Similarity	0.6375	NPC311330
Remote Similarity	0.6374	NPC70949
Remote Similarity	0.6374	NPC473484
Remote Similarity	0.6369	NPC93653
Remote Similarity	0.6369	NPC225319
Remote Similarity	0.6364	NPC286994
Remote Similarity	0.6364	NPC329430
Remote Similarity	0.6358	NPC478079
Remote Similarity	0.6348	NPC477003
Remote Similarity	0.6348	NPC2933
Remote Similarity	0.6341	NPC314223
Remote Similarity	0.634	NPC316746
Remote Similarity	0.6339	NPC304203
Remote Similarity	0.6337	NPC471778
Remote Similarity	0.6331	NPC472117
Remote Similarity	0.6331	NPC472120
Remote Similarity	0.6331	NPC472101
Remote Similarity	0.6331	NPC35510
Remote Similarity	0.6331	NPC253667
Remote Similarity	0.6324	NPC167710
Remote Similarity	0.6323	NPC313352
Remote Similarity	0.6322	NPC293216
Remote Similarity	0.6322	NPC469726
Remote Similarity	0.6322	NPC329338
Remote Similarity	0.6319	NPC476460
Remote Similarity	0.6312	NPC63157
Remote Similarity	0.6312	NPC473868
Remote Similarity	0.6312	NPC308197
Remote Similarity	0.631	NPC154478
Remote Similarity	0.6307	NPC99043
Remote Similarity	0.6307	NPC218594
Remote Similarity	0.6307	NPC6974
Remote Similarity	0.6306	NPC122553

Drug Structure

NPD6342 OpenBabel08211709092D 29 32 0 0 0 0 0 0 0 0999 V2000 10.3081 2.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4421 1.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3081 3.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9749 2.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4088 1.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5761 2.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4421 3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.2470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2459 1.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6479 2.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5139 1.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2459 0.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1120 3.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9780 1.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9749 0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9780 3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8440 2.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6479 0.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7100 3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1120 2.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5761 3.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7818 1.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5139 0.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7818 0.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3799 0.1235 0.0000 C 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 6.8440 3.1235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3799 -0.8765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2225 -0.9749 0.0000 H 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 6 1 0 0 0 0 3 7 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 15 1 0 0 0 0 6 21 2 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 12 1 0 0 0 0 9 20 1 0 0 0 0 10 11 2 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 25 1 0 0 0 0 13 16 1 0 0 0 0 13 20 1 0 0 0 0 14 17 1 0 0 0 0 14 20 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 27 1 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 19 21 1 0 0 0 0 19 27 1 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 28 2 0 0 0 0 26 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB010275
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	376.25
ALogP	-1.7299
MLogP	3.88
XLogP	5.898
HDA	3
HBD	1
Rotatable Bonds	6
TPSA	32.34
RO5 Violation	1