NPASS drugs

Drug Information

Drug ID:	NPD8270
Drug Name:	Pipotiazine Palmitate
Molecular Formula:	C40H63N3O4S2
Canonical SMILES:	CCCCCCCCCCCCCCCC(=O)OCCC1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)S(=O)(=O)N(C)C
Standard InCHI:	InChI=1S/C40H63N3O4S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-22-40(44)47-32-27-34-25-30-42(31-26-34)28-19-29-43-36-20-17-18-21-38(36)48-39-24-23-35(33-37(39)43)49(45,46)41(2)3/h17-18,20-21,23-24,33-34H,4-16,19,22,25-32H2,1-3H3
Standard InCHIKey:	KTOYYUONFQWSMW-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8270

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	155
0.1-0.2	1159
0.2-0.3	7336
0.3-0.4	16732
0.4-0.5	4596
0.5-0.6	886
0.6-0.7	26
0.7-0.8	0
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
Remote Similarity	0.6667	NPC473417
Remote Similarity	0.6441	NPC478076
Remote Similarity	0.6354	NPC225319
Remote Similarity	0.6313	NPC473297
Remote Similarity	0.6257	NPC476425
Remote Similarity	0.6243	NPC113946
Remote Similarity	0.623	NPC99632
Remote Similarity	0.623	NPC282339
Remote Similarity	0.6162	NPC472106
Remote Similarity	0.6129	NPC472115
Remote Similarity	0.6129	NPC472114
Remote Similarity	0.612	NPC193410
Remote Similarity	0.6099	NPC29285
Remote Similarity	0.6095	NPC471741
Remote Similarity	0.6087	NPC248117
Remote Similarity	0.6087	NPC474058
Remote Similarity	0.6066	NPC61013
Remote Similarity	0.6054	NPC472120
Remote Similarity	0.6054	NPC472101
Remote Similarity	0.6021	NPC476441
Remote Similarity	0.6013	NPC328877
Remote Similarity	0.6	NPC251212
Remote Similarity	0.6	NPC218710
Remote Similarity	0.6	NPC139085
Remote Similarity	0.6	NPC214626
Remote Similarity	0.6	NPC472119
Remote Similarity	0.599	NPC476326
Remote Similarity	0.5949	NPC143533
Remote Similarity	0.5947	NPC318183
Remote Similarity	0.5946	NPC36495
Remote Similarity	0.5944	NPC321617
Remote Similarity	0.5926	NPC223595
Remote Similarity	0.5926	NPC167724
Remote Similarity	0.5926	NPC224970
Remote Similarity	0.5924	NPC63370
Remote Similarity	0.5924	NPC36836
Remote Similarity	0.5909	NPC470301
Remote Similarity	0.59	NPC472097
Remote Similarity	0.5892	NPC123241
Remote Similarity	0.5882	NPC291610
Remote Similarity	0.5882	NPC176983
Remote Similarity	0.5879	NPC286551
Remote Similarity	0.5876	NPC6974
Remote Similarity	0.587	NPC161827
Remote Similarity	0.5855	NPC264482
Remote Similarity	0.5855	NPC203202
Remote Similarity	0.5833	NPC285622
Remote Similarity	0.5833	NPC272483
Remote Similarity	0.5833	NPC473743
Remote Similarity	0.5829	NPC472323
Remote Similarity	0.5829	NPC287358
Remote Similarity	0.5824	NPC473329
Remote Similarity	0.582	NPC475420
Remote Similarity	0.5816	NPC476428
Remote Similarity	0.5812	NPC472118
Remote Similarity	0.5808	NPC472107
Remote Similarity	0.5808	NPC472209
Remote Similarity	0.5808	NPC79062
Remote Similarity	0.5806	NPC211525
Remote Similarity	0.5806	NPC153694
Remote Similarity	0.58	NPC175474
Remote Similarity	0.58	NPC102338
Remote Similarity	0.58	NPC63199
Remote Similarity	0.58	NPC111602
Remote Similarity	0.58	NPC196251
Remote Similarity	0.5798	NPC293458
Remote Similarity	0.5798	NPC472117
Remote Similarity	0.5795	NPC99043
Remote Similarity	0.5795	NPC218594
Remote Similarity	0.5789	NPC279527
Remote Similarity	0.5789	NPC214960
Remote Similarity	0.5784	NPC245916
Remote Similarity	0.5782	NPC475024
Remote Similarity	0.5782	NPC470491
Remote Similarity	0.5779	NPC66210
Remote Similarity	0.5775	NPC310403
Remote Similarity	0.5775	NPC263709
Remote Similarity	0.5775	NPC148468
Remote Similarity	0.5775	NPC97380
Remote Similarity	0.5775	NPC243673
Remote Similarity	0.5775	NPC63210
Remote Similarity	0.5771	NPC471123
Remote Similarity	0.5765	NPC89923
Remote Similarity	0.5765	NPC239990
Remote Similarity	0.5765	NPC105114
Remote Similarity	0.5765	NPC152850
Remote Similarity	0.5765	NPC71933
Remote Similarity	0.5758	NPC258480
Remote Similarity	0.5758	NPC226143
Remote Similarity	0.5756	NPC162440
Remote Similarity	0.5754	NPC478040
Remote Similarity	0.5754	NPC308197
Remote Similarity	0.5751	NPC177261
Remote Similarity	0.5751	NPC96901
Remote Similarity	0.5751	NPC473880
Remote Similarity	0.575	NPC21425
Remote Similarity	0.5745	NPC201424
Remote Similarity	0.5745	NPC309531
Remote Similarity	0.5745	NPC472102
Remote Similarity	0.5744	NPC186669
Remote Similarity	0.5744	NPC260075
Remote Similarity	0.5737	NPC470069
Remote Similarity	0.5737	NPC52059
Remote Similarity	0.5729	NPC52262
Remote Similarity	0.5722	NPC329338
Remote Similarity	0.5722	NPC469726
Remote Similarity	0.5707	NPC472104
Remote Similarity	0.5707	NPC159963
Remote Similarity	0.5707	NPC66936
Remote Similarity	0.5706	NPC469560
Remote Similarity	0.5706	NPC136453
Remote Similarity	0.5693	NPC473298
Remote Similarity	0.5693	NPC329858
Remote Similarity	0.5691	NPC477556
Remote Similarity	0.5689	NPC257490
Remote Similarity	0.5685	NPC15840
Remote Similarity	0.5683	NPC242000
Remote Similarity	0.5673	NPC81654
Remote Similarity	0.5673	NPC313985
Remote Similarity	0.5673	NPC249150
Remote Similarity	0.5673	NPC195461
Remote Similarity	0.5673	NPC79129
Remote Similarity	0.5673	NPC49196
Remote Similarity	0.5672	NPC14994
Remote Similarity	0.5672	NPC181928
Remote Similarity	0.5665	NPC314098
Remote Similarity	0.5665	NPC157311
Remote Similarity	0.566	NPC477065
Remote Similarity	0.5659	NPC105717
Remote Similarity	0.5652	NPC52557
Remote Similarity	0.5648	NPC469915
Remote Similarity	0.5647	NPC470343
Remote Similarity	0.5647	NPC472244
Remote Similarity	0.5641	NPC13367
Remote Similarity	0.564	NPC314930
Remote Similarity	0.564	NPC214827
Remote Similarity	0.5637	NPC472113
Remote Similarity	0.5635	NPC321211
Remote Similarity	0.5634	NPC471945
Remote Similarity	0.5634	NPC471950
Remote Similarity	0.5632	NPC44805
Remote Similarity	0.5632	NPC471051
Remote Similarity	0.5632	NPC8761
Remote Similarity	0.5632	NPC469741
Remote Similarity	0.5632	NPC471052
Remote Similarity	0.5632	NPC471053
Remote Similarity	0.5632	NPC286871
Remote Similarity	0.5631	NPC472116
Remote Similarity	0.5629	NPC161956
Remote Similarity	0.5629	NPC258531
Remote Similarity	0.5629	NPC112373
Remote Similarity	0.5625	NPC278887
Remote Similarity	0.5618	NPC319645
Remote Similarity	0.5616	NPC22689
Remote Similarity	0.5616	NPC314333
Remote Similarity	0.5616	NPC472112
Remote Similarity	0.5616	NPC105055
Remote Similarity	0.5612	NPC320147
Remote Similarity	0.5607	NPC471951
Remote Similarity	0.5607	NPC471946
Remote Similarity	0.5602	NPC328270

Drug Structure

NPD8270 OpenBabel08211713002D 49 52 0 0 0 0 0 0 0 0999 V2000 -15.0000 10.3923 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 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5000 9.5263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0000 8.6603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0000 8.6603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5000 7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5000 7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0000 6.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0000 6.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5000 6.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5000 6.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5000 4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 2.5981 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 1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 2.5981 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 -6.0000 3.4641 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 2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5000 4.3301 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 -2.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 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 2.5000 0.8660 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 3.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.4641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.7321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 2.5981 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 4.3301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.0000 0.0000 S 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 1 4 1 0 0 0 0 2 41 1 0 0 0 0 3 41 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 22 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 28 1 0 0 0 0 19 29 1 0 0 0 0 20 36 2 0 0 0 0 21 38 2 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 23 35 1 0 0 0 0 24 39 1 0 0 0 0 25 30 1 0 0 0 0 25 34 1 0 0 0 0 26 31 1 0 0 0 0 26 34 1 0 0 0 0 27 32 1 0 0 0 0 27 34 1 0 0 0 0 28 42 1 0 0 0 0 29 43 1 0 0 0 0 30 42 1 0 0 0 0 31 42 1 0 0 0 0 32 47 1 0 0 0 0 33 35 2 0 0 0 0 33 37 1 0 0 0 0 35 49 1 0 0 0 0 36 38 1 0 0 0 0 36 43 1 0 0 0 0 37 39 2 0 0 0 0 37 43 1 0 0 0 0 38 48 1 0 0 0 0 39 48 1 0 0 0 0 40 44 2 0 0 0 0 40 47 1 0 0 0 0 41 49 1 0 0 0 0 45 49 2 0 0 0 0 46 49 2 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	713.43
ALogP	-5.264
MLogP	4.87
XLogP	11.851
HDA	7
HBD	0
Rotatable Bonds	27
TPSA	103.84
RO5 Violation	2