NPASS drugs

Drug Information

Drug ID:	NPD6654
Drug Name:	mazapertine succinate
Molecular Formula:	C26H35N3O2
Canonical SMILES:	CC(Oc1ccccc1N1CCN(CC1)Cc1cccc(c1)C(=O)N1CCCCC1)C
Standard InCHI:	InChI=1S/C26H35N3O2/c1-21(2)31-25-12-5-4-11-24(25)28-17-15-27(16-18-28)20-22-9-8-10-23(19-22)26(30)29-13-6-3-7-14-29/h4-5,8-12,19,21H,3,6-7,13-18,20H2,1-2H3
Standard InCHIKey:	ZKZFPRUSWCYSGT-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6654

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	240
0.1-0.2	1346
0.2-0.3	5988
0.3-0.4	6342
0.4-0.5	6913
0.5-0.6	9210
0.6-0.7	815
0.7-0.8	36
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	0.774	NPC471648
Intermediate Similarity	0.7598	NPC73280
Intermediate Similarity	0.7596	NPC314659
Intermediate Similarity	0.7541	NPC197335
Intermediate Similarity	0.7486	NPC301163
Intermediate Similarity	0.7485	NPC266425
Intermediate Similarity	0.7473	NPC87391
Intermediate Similarity	0.7448	NPC112937
Intermediate Similarity	0.7345	NPC93653
Intermediate Similarity	0.733	NPC471825
Intermediate Similarity	0.7263	NPC45389
Intermediate Similarity	0.7238	NPC471651
Intermediate Similarity	0.7222	NPC299582
Intermediate Similarity	0.7202	NPC198401
Intermediate Similarity	0.72	NPC330683
Intermediate Similarity	0.72	NPC329567
Intermediate Similarity	0.7194	NPC138830
Intermediate Similarity	0.7194	NPC67904
Intermediate Similarity	0.7179	NPC71124
Intermediate Similarity	0.7179	NPC234933
Intermediate Similarity	0.7175	NPC471649
Intermediate Similarity	0.7172	NPC207971
Intermediate Similarity	0.7172	NPC41216
Intermediate Similarity	0.7166	NPC288305
Intermediate Similarity	0.7158	NPC21425
Intermediate Similarity	0.715	NPC478075
Intermediate Similarity	0.7143	NPC5374
Intermediate Similarity	0.7136	NPC268077
Intermediate Similarity	0.7105	NPC262725
Intermediate Similarity	0.7098	NPC473004
Intermediate Similarity	0.7074	NPC270301
Intermediate Similarity	0.7062	NPC254957
Intermediate Similarity	0.7024	NPC30749
Intermediate Similarity	0.7023	NPC329631
Intermediate Similarity	0.7021	NPC85613
Intermediate Similarity	0.7011	NPC9373
Remote Similarity	0.6995	NPC471652
Remote Similarity	0.698	NPC198160
Remote Similarity	0.698	NPC308943
Remote Similarity	0.6963	NPC473007
Remote Similarity	0.695	NPC15987
Remote Similarity	0.6936	NPC308197
Remote Similarity	0.6923	NPC29650
Remote Similarity	0.6919	NPC100863
Remote Similarity	0.6907	NPC473569
Remote Similarity	0.6893	NPC305542
Remote Similarity	0.6884	NPC241263
Remote Similarity	0.6882	NPC138365
Remote Similarity	0.6881	NPC473422
Remote Similarity	0.6869	NPC257851
Remote Similarity	0.6866	NPC473005
Remote Similarity	0.686	NPC473006
Remote Similarity	0.6853	NPC230313
Remote Similarity	0.6842	NPC5167
Remote Similarity	0.6842	NPC222524
Remote Similarity	0.6836	NPC242000
Remote Similarity	0.6831	NPC257763
Remote Similarity	0.6822	NPC476436
Remote Similarity	0.6821	NPC473008
Remote Similarity	0.6818	NPC189908
Remote Similarity	0.6814	NPC212123
Remote Similarity	0.6812	NPC116178
Remote Similarity	0.6806	NPC116096
Remote Similarity	0.6806	NPC223242
Remote Similarity	0.6802	NPC319645
Remote Similarity	0.6798	NPC144691
Remote Similarity	0.6796	NPC315257
Remote Similarity	0.6786	NPC231382
Remote Similarity	0.6786	NPC1820
Remote Similarity	0.6782	NPC311357
Remote Similarity	0.6779	NPC217903
Remote Similarity	0.6779	NPC321166
Remote Similarity	0.6758	NPC476220
Remote Similarity	0.6758	NPC160113
Remote Similarity	0.6754	NPC166169
Remote Similarity	0.6747	NPC250476
Remote Similarity	0.6746	NPC55470
Remote Similarity	0.6743	NPC139373
Remote Similarity	0.6743	NPC168750
Remote Similarity	0.6731	NPC159815
Remote Similarity	0.673	NPC77777
Remote Similarity	0.6727	NPC154922
Remote Similarity	0.6726	NPC72905
Remote Similarity	0.6723	NPC471647
Remote Similarity	0.6723	NPC471646
Remote Similarity	0.6719	NPC472163
Remote Similarity	0.6713	NPC248903
Remote Similarity	0.6705	NPC476475
Remote Similarity	0.6698	NPC122886
Remote Similarity	0.6686	NPC476462
Remote Similarity	0.6683	NPC195787
Remote Similarity	0.6683	NPC246140
Remote Similarity	0.6683	NPC471532
Remote Similarity	0.6667	NPC254700
Remote Similarity	0.6667	NPC206109
Remote Similarity	0.6667	NPC283810
Remote Similarity	0.6667	NPC114039
Remote Similarity	0.6667	NPC476429
Remote Similarity	0.6667	NPC323969
Remote Similarity	0.6667	NPC26928
Remote Similarity	0.6667	NPC307640
Remote Similarity	0.6651	NPC264176
Remote Similarity	0.665	NPC477258
Remote Similarity	0.665	NPC174629
Remote Similarity	0.665	NPC222561
Remote Similarity	0.6649	NPC127082
Remote Similarity	0.6648	NPC223873
Remote Similarity	0.6637	NPC304837
Remote Similarity	0.6637	NPC476258
Remote Similarity	0.6636	NPC13249
Remote Similarity	0.6632	NPC327005
Remote Similarity	0.6631	NPC314861
Remote Similarity	0.663	NPC133817
Remote Similarity	0.663	NPC476443
Remote Similarity	0.6627	NPC283079
Remote Similarity	0.6622	NPC314702
Remote Similarity	0.6622	NPC131977
Remote Similarity	0.662	NPC475609
Remote Similarity	0.662	NPC115588
Remote Similarity	0.6619	NPC268223
Remote Similarity	0.6618	NPC288759
Remote Similarity	0.6618	NPC100573
Remote Similarity	0.6618	NPC207873
Remote Similarity	0.6616	NPC92803
Remote Similarity	0.6615	NPC315542
Remote Similarity	0.6615	NPC474815
Remote Similarity	0.6614	NPC471604
Remote Similarity	0.6613	NPC204867
Remote Similarity	0.661	NPC260601
Remote Similarity	0.6609	NPC208170
Remote Similarity	0.6609	NPC216149
Remote Similarity	0.6607	NPC218323
Remote Similarity	0.6605	NPC216612
Remote Similarity	0.6605	NPC148124
Remote Similarity	0.6603	NPC218303
Remote Similarity	0.6602	NPC477161
Remote Similarity	0.66	NPC243626
Remote Similarity	0.6599	NPC18890
Remote Similarity	0.6599	NPC169387
Remote Similarity	0.6599	NPC477259
Remote Similarity	0.6594	NPC137353
Remote Similarity	0.6593	NPC119669
Remote Similarity	0.6592	NPC301501
Remote Similarity	0.6591	NPC473186
Remote Similarity	0.659	NPC470018
Remote Similarity	0.6588	NPC176113
Remote Similarity	0.6587	NPC477160
Remote Similarity	0.6587	NPC153365
Remote Similarity	0.6585	NPC473460
Remote Similarity	0.6582	NPC116007
Remote Similarity	0.6578	NPC113455
Remote Similarity	0.6571	NPC470481
Remote Similarity	0.6571	NPC10732
Remote Similarity	0.6571	NPC470482
Remote Similarity	0.657	NPC257266
Remote Similarity	0.6567	NPC470023
Remote Similarity	0.6566	NPC208890
Remote Similarity	0.6562	NPC469450
Remote Similarity	0.6562	NPC315631
Remote Similarity	0.6559	NPC199737
Remote Similarity	0.6558	NPC99724
Remote Similarity	0.6558	NPC329830
Remote Similarity	0.6557	NPC38964
Remote Similarity	0.6557	NPC234772
Remote Similarity	0.6553	NPC301292
Remote Similarity	0.6553	NPC313112
Remote Similarity	0.6552	NPC307682
Remote Similarity	0.6549	NPC75179
Remote Similarity	0.6549	NPC142385
Remote Similarity	0.6545	NPC470548
Remote Similarity	0.6543	NPC472114
Remote Similarity	0.6543	NPC472115
Remote Similarity	0.6538	NPC257728
Remote Similarity	0.6533	NPC22476
Remote Similarity	0.6533	NPC28510
Remote Similarity	0.6532	NPC39370
Remote Similarity	0.6516	NPC49547
Remote Similarity	0.6515	NPC471650
Remote Similarity	0.6514	NPC471316
Remote Similarity	0.6512	NPC318525
Remote Similarity	0.6512	NPC472099
Remote Similarity	0.6512	NPC10653
Remote Similarity	0.651	NPC473432
Remote Similarity	0.6509	NPC50562
Remote Similarity	0.6508	NPC33507
Remote Similarity	0.6505	NPC320064
Remote Similarity	0.6504	NPC469451
Remote Similarity	0.6504	NPC469452
Remote Similarity	0.65	NPC204970
Remote Similarity	0.65	NPC296085
Remote Similarity	0.6497	NPC26589
Remote Similarity	0.6497	NPC473444
Remote Similarity	0.6495	NPC195120
Remote Similarity	0.6495	NPC87560
Remote Similarity	0.6495	NPC134702
Remote Similarity	0.6495	NPC82056
Remote Similarity	0.6495	NPC131885
Remote Similarity	0.6492	NPC251212
Remote Similarity	0.6492	NPC139085
Remote Similarity	0.6492	NPC214626

Drug Structure

NPD6654 OpenBabel08211710072D 31 34 0 0 0 0 0 0 0 0999 V2000 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 7.7942 1.5000 0.0000 C 0 0 0 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 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 0.5000 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 6.0622 -2.5000 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 6.0622 -1.5000 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 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -0.0000 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 1.7321 -3.0000 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 0.8660 -2.5000 0.0000 C 0 0 0 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 4.3301 -1.5000 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 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 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 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 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 2.5981 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 21 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 5 2 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 22 1 0 0 0 0 10 23 2 0 0 0 0 11 24 2 0 0 0 0 12 25 2 0 0 0 0 13 29 1 0 0 0 0 14 29 1 0 0 0 0 15 17 1 0 0 0 0 15 27 1 0 0 0 0 16 18 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 18 28 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 22 1 0 0 0 0 20 27 1 0 0 0 0 21 31 1 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 28 1 0 0 0 0 25 31 1 0 0 0 0 26 29 1 0 0 0 0 26 30 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC012338; DIB015769
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	60820
ChEBI
CAS Number

Drug Properties

Molecular Weight	421.27
ALogP	-1.4931
MLogP	3.77
XLogP	4.996
HDA	4
HBD	0
Rotatable Bonds	9
TPSA	36.02
RO5 Violation	0