NPASS drugs

Drug Information

Drug ID:	NPD7275
Drug Name:	Fluphenazine Enanthate
Molecular Formula:	C29H38F3N3O2S
Canonical SMILES:	CCCCCCC(=O)OCCN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F
Standard InCHI:	InChI=1S/C29H38F3N3O2S/c1-2-3-4-5-11-28(36)37-21-20-34-18-16-33(17-19-34)14-8-15-35-24-9-6-7-10-26(24)38-27-13-12-23(22-25(27)35)29(30,31)32/h6-7,9-10,12-13,22H,2-5,8,11,14-21H2,1H3
Standard InCHIKey:	LRWSFOSWNAQHHW-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7275

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	165
0.1-0.2	1167
0.2-0.3	7823
0.3-0.4	15528
0.4-0.5	4871
0.5-0.6	1277
0.6-0.7	58
0.7-0.8	0
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	0.8231	NPC473417
Remote Similarity	0.6765	NPC321617
Remote Similarity	0.6609	NPC478076
Remote Similarity	0.6556	NPC472115
Remote Similarity	0.6556	NPC472114
Remote Similarity	0.6552	NPC471741
Remote Similarity	0.645	NPC470301
Remote Similarity	0.6448	NPC318183
Remote Similarity	0.6441	NPC36836
Remote Similarity	0.6441	NPC63370
Remote Similarity	0.6349	NPC143533
Remote Similarity	0.6333	NPC225319
Remote Similarity	0.6324	NPC476425
Remote Similarity	0.6298	NPC282339
Remote Similarity	0.6298	NPC99632
Remote Similarity	0.6292	NPC473297
Remote Similarity	0.6284	NPC291610
Remote Similarity	0.6243	NPC474058
Remote Similarity	0.6222	NPC113946
Remote Similarity	0.617	NPC476441
Remote Similarity	0.6168	NPC8761
Remote Similarity	0.6168	NPC44805
Remote Similarity	0.6146	NPC472119
Remote Similarity	0.6141	NPC472106
Remote Similarity	0.614	NPC319645
Remote Similarity	0.6134	NPC181928
Remote Similarity	0.6133	NPC61013
Remote Similarity	0.6108	NPC182131
Remote Similarity	0.6108	NPC157311
Remote Similarity	0.6099	NPC193410
Remote Similarity	0.6093	NPC328877
Remote Similarity	0.6082	NPC287358
Remote Similarity	0.608	NPC105717
Remote Similarity	0.6077	NPC29285
Remote Similarity	0.6071	NPC473298
Remote Similarity	0.6067	NPC473329
Remote Similarity	0.6066	NPC248117
Remote Similarity	0.6064	NPC251212
Remote Similarity	0.6064	NPC285622
Remote Similarity	0.6064	NPC214626
Remote Similarity	0.6064	NPC139085
Remote Similarity	0.6061	NPC136453
Remote Similarity	0.6053	NPC476326
Remote Similarity	0.6041	NPC472097
Remote Similarity	0.6033	NPC472101
Remote Similarity	0.6033	NPC472120
Remote Similarity	0.6031	NPC259626
Remote Similarity	0.603	NPC289299
Remote Similarity	0.603	NPC57994
Remote Similarity	0.6025	NPC226143
Remote Similarity	0.6024	NPC152850
Remote Similarity	0.6024	NPC105114
Remote Similarity	0.6024	NPC239990
Remote Similarity	0.6024	NPC89923
Remote Similarity	0.6024	NPC71933
Remote Similarity	0.601	NPC470317
Remote Similarity	0.601	NPC159963
Remote Similarity	0.6	NPC472116
Remote Similarity	0.6	NPC328270
Remote Similarity	0.5979	NPC177261
Remote Similarity	0.5979	NPC2933
Remote Similarity	0.5969	NPC21425
Remote Similarity	0.5957	NPC472118
Remote Similarity	0.5956	NPC123241
Remote Similarity	0.5954	NPC469560
Remote Similarity	0.5951	NPC257490
Remote Similarity	0.595	NPC34717
Remote Similarity	0.5949	NPC79062
Remote Similarity	0.5949	NPC472107
Remote Similarity	0.5944	NPC66936
Remote Similarity	0.5944	NPC286551
Remote Similarity	0.5939	NPC102338
Remote Similarity	0.5939	NPC63199
Remote Similarity	0.5939	NPC196251
Remote Similarity	0.5939	NPC111602
Remote Similarity	0.5939	NPC175474
Remote Similarity	0.593	NPC471123
Remote Similarity	0.5928	NPC256288
Remote Similarity	0.5924	NPC471122
Remote Similarity	0.5924	NPC36495
Remote Similarity	0.592	NPC245916
Remote Similarity	0.5918	NPC66210
Remote Similarity	0.5913	NPC470491
Remote Similarity	0.5909	NPC313293
Remote Similarity	0.5907	NPC469896
Remote Similarity	0.5904	NPC167724
Remote Similarity	0.5904	NPC224970
Remote Similarity	0.5904	NPC223595
Remote Similarity	0.5897	NPC471742
Remote Similarity	0.5897	NPC258480
Remote Similarity	0.5892	NPC201424
Remote Similarity	0.5892	NPC27904
Remote Similarity	0.5891	NPC90967
Remote Similarity	0.589	NPC258531
Remote Similarity	0.589	NPC112373
Remote Similarity	0.589	NPC161956
Remote Similarity	0.5888	NPC14994
Remote Similarity	0.5888	NPC472323
Remote Similarity	0.5876	NPC476428
Remote Similarity	0.587	NPC104345
Remote Similarity	0.586	NPC176983
Remote Similarity	0.586	NPC293458
Remote Similarity	0.5856	NPC314223
Remote Similarity	0.5855	NPC321211
Remote Similarity	0.5854	NPC475915
Remote Similarity	0.5854	NPC314192
Remote Similarity	0.5849	NPC57051
Remote Similarity	0.5846	NPC472104
Remote Similarity	0.5844	NPC476198
Remote Similarity	0.5843	NPC477556
Remote Similarity	0.5838	NPC473615
Remote Similarity	0.5833	NPC471743
Remote Similarity	0.5833	NPC264482
Remote Similarity	0.5833	NPC203202
Remote Similarity	0.5828	NPC291962
Remote Similarity	0.5828	NPC177684
Remote Similarity	0.5825	NPC15840
Remote Similarity	0.5824	NPC314098
Remote Similarity	0.5819	NPC308197
Remote Similarity	0.5814	NPC313352
Remote Similarity	0.5812	NPC96901
Remote Similarity	0.5812	NPC473743
Remote Similarity	0.5812	NPC477976
Remote Similarity	0.5808	NPC472244
Remote Similarity	0.5808	NPC229484
Remote Similarity	0.5808	NPC470343
Remote Similarity	0.5805	NPC49196
Remote Similarity	0.5805	NPC79129
Remote Similarity	0.5805	NPC81654
Remote Similarity	0.5805	NPC249150
Remote Similarity	0.5805	NPC195461
Remote Similarity	0.5805	NPC313985
Remote Similarity	0.5803	NPC14325
Remote Similarity	0.5803	NPC260075
Remote Similarity	0.5803	NPC28848
Remote Similarity	0.58	NPC25401
Remote Similarity	0.5798	NPC475420
Remote Similarity	0.5798	NPC477975
Remote Similarity	0.5798	NPC471124
Remote Similarity	0.5796	NPC158854
Remote Similarity	0.5795	NPC186284
Remote Similarity	0.5795	NPC22082
Remote Similarity	0.5793	NPC302169
Remote Similarity	0.5792	NPC221687
Remote Similarity	0.5787	NPC52262
Remote Similarity	0.5784	NPC52557
Remote Similarity	0.5781	NPC469938
Remote Similarity	0.578	NPC173295
Remote Similarity	0.5779	NPC292675
Remote Similarity	0.5778	NPC254798
Remote Similarity	0.5775	NPC471052
Remote Similarity	0.5775	NPC472117
Remote Similarity	0.5775	NPC471053
Remote Similarity	0.5775	NPC85651
Remote Similarity	0.5775	NPC471051
Remote Similarity	0.5775	NPC199737
Remote Similarity	0.5775	NPC469741
Remote Similarity	0.5773	NPC218594
Remote Similarity	0.5773	NPC99043
Remote Similarity	0.5773	NPC6974
Remote Similarity	0.5771	NPC472113
Remote Similarity	0.5769	NPC314930
Remote Similarity	0.5769	NPC214827
Remote Similarity	0.5767	NPC214960
Remote Similarity	0.5767	NPC279527
Remote Similarity	0.5762	NPC322598
Remote Similarity	0.5761	NPC161827
Remote Similarity	0.5759	NPC292265
Remote Similarity	0.5758	NPC478077
Remote Similarity	0.575	NPC128582
Remote Similarity	0.575	NPC472112
Remote Similarity	0.5745	NPC189116
Remote Similarity	0.5744	NPC11149
Remote Similarity	0.5742	NPC473418
Remote Similarity	0.5737	NPC63047
Remote Similarity	0.5737	NPC473484
Remote Similarity	0.5737	NPC475248
Remote Similarity	0.5735	NPC469736
Remote Similarity	0.5735	NPC162440
Remote Similarity	0.5729	NPC473880
Remote Similarity	0.5728	NPC294909
Remote Similarity	0.5728	NPC254240
Remote Similarity	0.5728	NPC312870
Remote Similarity	0.5728	NPC128265
Remote Similarity	0.5728	NPC199851
Remote Similarity	0.5723	NPC268534
Remote Similarity	0.5722	NPC186669
Remote Similarity	0.5722	NPC81229
Remote Similarity	0.5722	NPC472102
Remote Similarity	0.5722	NPC255229
Remote Similarity	0.5722	NPC234987
Remote Similarity	0.5722	NPC309531
Remote Similarity	0.5721	NPC477179
Remote Similarity	0.5714	NPC477065
Remote Similarity	0.5707	NPC476095
Remote Similarity	0.5707	NPC50503
Remote Similarity	0.5707	NPC322621
Remote Similarity	0.5707	NPC472209
Remote Similarity	0.5706	NPC43477
Remote Similarity	0.5706	NPC161069

Drug Structure

NPD7275 OpenBabel08211711362D 38 41 0 0 0 0 0 0 0 0999 V2000 -14.7224 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7224 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8564 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9904 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1244 -0.0000 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 2.0000 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 -2.5981 0.5000 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 -11.2583 0.5000 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 0.8660 -1.5000 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 -2.5981 -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 -5.1962 -0.0000 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 -6.0622 0.5000 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 -8.6603 -0.0000 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 0.0000 -3.0000 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 -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 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -4.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -4.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -4.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 0.5000 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 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 11 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 24 2 0 0 0 0 10 26 2 0 0 0 0 11 28 1 0 0 0 0 12 13 2 0 0 0 0 12 23 1 0 0 0 0 13 27 1 0 0 0 0 14 33 1 0 0 0 0 15 35 1 0 0 0 0 16 18 1 0 0 0 0 16 33 1 0 0 0 0 17 19 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 34 1 0 0 0 0 20 21 1 0 0 0 0 20 34 1 0 0 0 0 21 37 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 29 1 0 0 0 0 24 26 1 0 0 0 0 24 35 1 0 0 0 0 25 27 2 0 0 0 0 25 35 1 0 0 0 0 26 38 1 0 0 0 0 27 38 1 0 0 0 0 28 36 2 0 0 0 0 28 37 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 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	549.26
ALogP	0.3761
MLogP	3.66
XLogP	7.678
HDA	5
HBD	0
Rotatable Bonds	18
TPSA	61.32
RO5 Violation	2