NPASS drugs

Drug Information

Drug ID:	NPD3826
Drug Name:
Molecular Formula:	C20H19F6NO
Canonical SMILES:	FC(c1cc(CO[C@H]2CCCN[C@H]2c2ccccc2)cc(c1)C(F)(F)F)(F)F
Standard InCHI:	InChI=1S/C20H19F6NO/c21-19(22,23)15-9-13(10-16(11-15)20(24,25)26)12-28-17-7-4-8-27-18(17)14-5-2-1-3-6-14/h1-3,5-6,9-11,17-18,27H,4,7-8,12H2/t17-,18-/m0/s1
Standard InCHIKey:	FCDRFVCGMLUYPG-ROUUACIJSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3826

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	163
0.1-0.2	997
0.2-0.3	4638
0.3-0.4	8457
0.4-0.5	12626
0.5-0.6	3617
0.6-0.7	380
0.7-0.8	11
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	0.8403	NPC24777
Intermediate Similarity	0.7583	NPC316797
Intermediate Similarity	0.7333	NPC328267
Intermediate Similarity	0.7258	NPC304761
Intermediate Similarity	0.7258	NPC147000
Intermediate Similarity	0.7258	NPC226778
Intermediate Similarity	0.7258	NPC150254
Intermediate Similarity	0.7244	NPC292758
Intermediate Similarity	0.7244	NPC65855
Intermediate Similarity	0.7097	NPC327226
Intermediate Similarity	0.7045	NPC101139
Intermediate Similarity	0.7025	NPC329430
Remote Similarity	0.6985	NPC316896
Remote Similarity	0.6957	NPC217277
Remote Similarity	0.6912	NPC326232
Remote Similarity	0.688	NPC228400
Remote Similarity	0.688	NPC214200
Remote Similarity	0.6879	NPC40488
Remote Similarity	0.687	NPC269340
Remote Similarity	0.6863	NPC60538
Remote Similarity	0.6863	NPC207824
Remote Similarity	0.6855	NPC226096
Remote Similarity	0.6855	NPC164514
Remote Similarity	0.6855	NPC108606
Remote Similarity	0.6855	NPC303611
Remote Similarity	0.6855	NPC290515
Remote Similarity	0.6835	NPC307020
Remote Similarity	0.6815	NPC126519
Remote Similarity	0.6815	NPC203784
Remote Similarity	0.6815	NPC170503
Remote Similarity	0.6781	NPC478140
Remote Similarity	0.6779	NPC470925
Remote Similarity	0.6774	NPC277669
Remote Similarity	0.6774	NPC76213
Remote Similarity	0.6757	NPC170170
Remote Similarity	0.6757	NPC211468
Remote Similarity	0.6757	NPC219233
Remote Similarity	0.6748	NPC215351
Remote Similarity	0.6748	NPC20142
Remote Similarity	0.6739	NPC314192
Remote Similarity	0.6711	NPC323123
Remote Similarity	0.6711	NPC314682
Remote Similarity	0.6709	NPC29647
Remote Similarity	0.6689	NPC253429
Remote Similarity	0.6688	NPC2295
Remote Similarity	0.6688	NPC477564
Remote Similarity	0.6667	NPC474915
Remote Similarity	0.6667	NPC188163
Remote Similarity	0.6667	NPC267408
Remote Similarity	0.6667	NPC79328
Remote Similarity	0.6667	NPC328750
Remote Similarity	0.6667	NPC213206
Remote Similarity	0.6642	NPC26524
Remote Similarity	0.6625	NPC7393
Remote Similarity	0.662	NPC136112
Remote Similarity	0.662	NPC141739
Remote Similarity	0.662	NPC320242
Remote Similarity	0.661	NPC169016
Remote Similarity	0.6577	NPC231163
Remote Similarity	0.6577	NPC318591
Remote Similarity	0.6575	NPC208757
Remote Similarity	0.6556	NPC204546
Remote Similarity	0.6541	NPC80129
Remote Similarity	0.6541	NPC187022
Remote Similarity	0.6538	NPC211551
Remote Similarity	0.6531	NPC160692
Remote Similarity	0.6524	NPC476573
Remote Similarity	0.6524	NPC304659
Remote Similarity	0.6524	NPC86144
Remote Similarity	0.6524	NPC81247
Remote Similarity	0.6524	NPC195392
Remote Similarity	0.6524	NPC35627
Remote Similarity	0.6516	NPC144863
Remote Similarity	0.6516	NPC95075
Remote Similarity	0.6516	NPC90844
Remote Similarity	0.6516	NPC253883
Remote Similarity	0.6515	NPC97811
Remote Similarity	0.6504	NPC470926
Remote Similarity	0.6503	NPC233650
Remote Similarity	0.6503	NPC189470
Remote Similarity	0.6503	NPC475393
Remote Similarity	0.6494	NPC185838
Remote Similarity	0.6479	NPC255253
Remote Similarity	0.6479	NPC285394
Remote Similarity	0.6471	NPC476567
Remote Similarity	0.6471	NPC128019
Remote Similarity	0.6471	NPC136860
Remote Similarity	0.6463	NPC149379
Remote Similarity	0.6463	NPC169743
Remote Similarity	0.6463	NPC134858
Remote Similarity	0.6463	NPC209377
Remote Similarity	0.6456	NPC81733
Remote Similarity	0.6456	NPC326316
Remote Similarity	0.6454	NPC26285
Remote Similarity	0.6439	NPC186469
Remote Similarity	0.6433	NPC92541
Remote Similarity	0.6433	NPC219162
Remote Similarity	0.6424	NPC193853
Remote Similarity	0.6424	NPC223077
Remote Similarity	0.6424	NPC56887
Remote Similarity	0.6423	NPC10286
Remote Similarity	0.6423	NPC213
Remote Similarity	0.642	NPC85651
Remote Similarity	0.6419	NPC474473
Remote Similarity	0.6419	NPC325568
Remote Similarity	0.6414	NPC172403
Remote Similarity	0.641	NPC476151
Remote Similarity	0.641	NPC51957
Remote Similarity	0.641	NPC106295
Remote Similarity	0.641	NPC16107
Remote Similarity	0.641	NPC476144
Remote Similarity	0.641	NPC191376
Remote Similarity	0.641	NPC321505
Remote Similarity	0.641	NPC179825
Remote Similarity	0.641	NPC210437
Remote Similarity	0.6408	NPC471315
Remote Similarity	0.6408	NPC471314
Remote Similarity	0.6395	NPC476575
Remote Similarity	0.6389	NPC318965
Remote Similarity	0.6387	NPC130926
Remote Similarity	0.6386	NPC210140
Remote Similarity	0.6386	NPC204947
Remote Similarity	0.6386	NPC150879
Remote Similarity	0.637	NPC471321
Remote Similarity	0.637	NPC21890
Remote Similarity	0.637	NPC471306
Remote Similarity	0.6369	NPC24233
Remote Similarity	0.6369	NPC428
Remote Similarity	0.6369	NPC147390
Remote Similarity	0.6369	NPC246587
Remote Similarity	0.6369	NPC475959
Remote Similarity	0.6369	NPC476571
Remote Similarity	0.6369	NPC135538
Remote Similarity	0.6369	NPC7467
Remote Similarity	0.6364	NPC39103
Remote Similarity	0.6364	NPC258046
Remote Similarity	0.6364	NPC2770
Remote Similarity	0.6357	NPC14950
Remote Similarity	0.6356	NPC165212
Remote Similarity	0.6351	NPC247018
Remote Similarity	0.6351	NPC118419
Remote Similarity	0.6351	NPC307123
Remote Similarity	0.6351	NPC97870
Remote Similarity	0.6331	NPC66341
Remote Similarity	0.6331	NPC137096
Remote Similarity	0.6331	NPC192135
Remote Similarity	0.6331	NPC477020
Remote Similarity	0.6329	NPC477565
Remote Similarity	0.6329	NPC103379
Remote Similarity	0.6323	NPC294249
Remote Similarity	0.6319	NPC477080
Remote Similarity	0.6312	NPC203424
Remote Similarity	0.6312	NPC26601
Remote Similarity	0.6312	NPC206372
Remote Similarity	0.631	NPC6152
Remote Similarity	0.631	NPC26240
Remote Similarity	0.631	NPC69712
Remote Similarity	0.631	NPC477562
Remote Similarity	0.631	NPC152212
Remote Similarity	0.6308	NPC239854
Remote Similarity	0.6296	NPC37205
Remote Similarity	0.6296	NPC160931
Remote Similarity	0.6291	NPC77992
Remote Similarity	0.6288	NPC42383
Remote Similarity	0.6279	NPC220961
Remote Similarity	0.6275	NPC212850
Remote Similarity	0.6275	NPC189724
Remote Similarity	0.6275	NPC83289
Remote Similarity	0.6272	NPC108434
Remote Similarity	0.6272	NPC475215
Remote Similarity	0.6266	NPC130941
Remote Similarity	0.6265	NPC4138
Remote Similarity	0.6265	NPC121275
Remote Similarity	0.6265	NPC284183
Remote Similarity	0.6258	NPC476572
Remote Similarity	0.6257	NPC112575
Remote Similarity	0.6257	NPC148709
Remote Similarity	0.6257	NPC476577
Remote Similarity	0.6257	NPC173416
Remote Similarity	0.625	NPC211218
Remote Similarity	0.625	NPC119677
Remote Similarity	0.6242	NPC300020
Remote Similarity	0.6242	NPC302171
Remote Similarity	0.6242	NPC33338
Remote Similarity	0.6236	NPC117717
Remote Similarity	0.6235	NPC76079
Remote Similarity	0.6235	NPC123323
Remote Similarity	0.6235	NPC325871
Remote Similarity	0.6235	NPC99659
Remote Similarity	0.6225	NPC11147
Remote Similarity	0.6218	NPC247298
Remote Similarity	0.6216	NPC160193
Remote Similarity	0.6207	NPC275132
Remote Similarity	0.6199	NPC477558
Remote Similarity	0.6197	NPC321133
Remote Similarity	0.6196	NPC247639
Remote Similarity	0.6196	NPC25084
Remote Similarity	0.619	NPC8305
Remote Similarity	0.619	NPC66177
Remote Similarity	0.619	NPC268763

Drug Structure

NPD3826 OpenBabel08211704332D 29 31 0 0 1 0 0 0 0 0999 V2000 -3.4641 -1.0000 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 -3.4641 -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 -1.7321 -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 -0.0000 2.0000 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 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 -5.1962 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 -3.4641 2.0000 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 -5.1962 2.0000 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 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 1 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 -4.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0622 1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.5622 2.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.8301 5.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3301 4.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 5.0000 0.0000 F 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 -1.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 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 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 14 2 0 0 0 0 6 14 1 0 0 0 0 7 17 1 0 0 0 0 8 27 1 0 0 0 0 9 13 2 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 10 16 2 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 28 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 28 1 1 0 0 0 18 14 1 1 0 0 0 18 27 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 27 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC004178
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	132846
ChEBI
CAS Number

Drug Properties

Molecular Weight	403.14
ALogP	0.9681
MLogP	2.78
XLogP	7.625
HDA	2
HBD	1
Rotatable Bonds	12
TPSA	21.26
RO5 Violation	1