NPASS drugs

Drug Information

Drug ID:	NPD6357
Drug Name:	NNC-09-0026
Molecular Formula:	C25H33F3N2O
Canonical SMILES:	CCCCN1CC[C@H]([C@@H](C1)COc1ccc(cc1)C(F)(F)F)c1ccc(cc1)N(C)C
Standard InCHI:	InChI=1S/C25H33F3N2O/c1-4-5-15-30-16-14-24(19-6-10-22(11-7-19)29(2)3)20(17-30)18-31-23-12-8-21(9-13-23)25(26,27)28/h6-13,20,24H,4-5,14-18H2,1-3H3/t20-,24-/m0/s1
Standard InCHIKey:	FRYUKTHFAUUZRK-RDPSFJRHSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6357

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	251
0.1-0.2	1343
0.2-0.3	7659
0.3-0.4	4830
0.4-0.5	8048
0.5-0.6	7447
0.6-0.7	1239
0.7-0.8	73
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	0.7647	NPC285941
Intermediate Similarity	0.759	NPC24954
Intermediate Similarity	0.7546	NPC315257
Intermediate Similarity	0.7452	NPC470925
Intermediate Similarity	0.7432	NPC328267
Intermediate Similarity	0.7414	NPC190461
Intermediate Similarity	0.7389	NPC314682
Intermediate Similarity	0.7345	NPC276674
Intermediate Similarity	0.7345	NPC33902
Intermediate Similarity	0.7342	NPC474915
Intermediate Similarity	0.7342	NPC213206
Intermediate Similarity	0.7342	NPC328750
Intermediate Similarity	0.7342	NPC188163
Intermediate Similarity	0.7288	NPC249405
Intermediate Similarity	0.7246	NPC247639
Intermediate Similarity	0.7246	NPC25084
Intermediate Similarity	0.7239	NPC7467
Intermediate Similarity	0.7238	NPC473004
Intermediate Similarity	0.7178	NPC476144
Intermediate Similarity	0.7178	NPC210437
Intermediate Similarity	0.7178	NPC16107
Intermediate Similarity	0.7178	NPC51957
Intermediate Similarity	0.7178	NPC106295
Intermediate Similarity	0.7178	NPC476151
Intermediate Similarity	0.7176	NPC299582
Intermediate Similarity	0.7176	NPC70172
Intermediate Similarity	0.7167	NPC320088
Intermediate Similarity	0.7162	NPC321133
Intermediate Similarity	0.716	NPC185838
Intermediate Similarity	0.716	NPC130926
Intermediate Similarity	0.7159	NPC287588
Intermediate Similarity	0.7151	NPC67904
Intermediate Similarity	0.7143	NPC136860
Intermediate Similarity	0.7143	NPC476567
Intermediate Similarity	0.7143	NPC128019
Intermediate Similarity	0.7135	NPC179704
Intermediate Similarity	0.7127	NPC473569
Intermediate Similarity	0.7127	NPC312531
Intermediate Similarity	0.7124	NPC172403
Intermediate Similarity	0.7115	NPC325568
Intermediate Similarity	0.7111	NPC21425
Intermediate Similarity	0.711	NPC471604
Intermediate Similarity	0.7095	NPC473007
Intermediate Similarity	0.7091	NPC477565
Intermediate Similarity	0.7091	NPC103379
Intermediate Similarity	0.7083	NPC26850
Intermediate Similarity	0.7083	NPC93593
Intermediate Similarity	0.7074	NPC52801
Intermediate Similarity	0.7073	NPC191376
Intermediate Similarity	0.7073	NPC179825
Intermediate Similarity	0.7073	NPC321505
Intermediate Similarity	0.7072	NPC477186
Intermediate Similarity	0.7065	NPC230313
Intermediate Similarity	0.7063	NPC189724
Intermediate Similarity	0.7063	NPC83289
Intermediate Similarity	0.7063	NPC212850
Intermediate Similarity	0.7059	NPC329747
Intermediate Similarity	0.7045	NPC127082
Intermediate Similarity	0.7035	NPC475393
Intermediate Similarity	0.7033	NPC474904
Intermediate Similarity	0.7032	NPC160193
Intermediate Similarity	0.703	NPC476571
Intermediate Similarity	0.703	NPC475959
Intermediate Similarity	0.703	NPC147390
Intermediate Similarity	0.703	NPC24233
Intermediate Similarity	0.703	NPC246587
Intermediate Similarity	0.703	NPC428
Intermediate Similarity	0.703	NPC135538
Intermediate Similarity	0.7011	NPC302001
Intermediate Similarity	0.7011	NPC471825
Intermediate Similarity	0.7006	NPC326316
Intermediate Similarity	0.7006	NPC81733
Intermediate Similarity	0.7006	NPC26872
Remote Similarity	0.6994	NPC247298
Remote Similarity	0.6988	NPC92541
Remote Similarity	0.6988	NPC219162
Remote Similarity	0.6982	NPC187022
Remote Similarity	0.6982	NPC123323
Remote Similarity	0.6982	NPC80129
Remote Similarity	0.6981	NPC167944
Remote Similarity	0.6981	NPC231884
Remote Similarity	0.6981	NPC42793
Remote Similarity	0.6974	NPC255253
Remote Similarity	0.6968	NPC138830
Remote Similarity	0.6959	NPC315498
Remote Similarity	0.6959	NPC177404
Remote Similarity	0.6959	NPC230942
Remote Similarity	0.6954	NPC42549
Remote Similarity	0.6954	NPC268503
Remote Similarity	0.6954	NPC240841
Remote Similarity	0.6954	NPC250846
Remote Similarity	0.6954	NPC256012
Remote Similarity	0.6954	NPC317272
Remote Similarity	0.6952	NPC100863
Remote Similarity	0.6952	NPC234933
Remote Similarity	0.6946	NPC274026
Remote Similarity	0.6941	NPC146288
Remote Similarity	0.694	NPC473008
Remote Similarity	0.6918	NPC11147
Remote Similarity	0.6909	NPC245974
Remote Similarity	0.6902	NPC22476
Remote Similarity	0.6901	NPC93653
Remote Similarity	0.6893	NPC115284
Remote Similarity	0.6893	NPC76682
Remote Similarity	0.6893	NPC317145
Remote Similarity	0.6893	NPC63646
Remote Similarity	0.6893	NPC198498
Remote Similarity	0.6893	NPC227060
Remote Similarity	0.6893	NPC317439
Remote Similarity	0.6893	NPC10908
Remote Similarity	0.6893	NPC276890
Remote Similarity	0.6886	NPC207824
Remote Similarity	0.6886	NPC60538
Remote Similarity	0.6882	NPC216459
Remote Similarity	0.6882	NPC276588
Remote Similarity	0.6882	NPC54379
Remote Similarity	0.6882	NPC184026
Remote Similarity	0.6882	NPC189266
Remote Similarity	0.6882	NPC41178
Remote Similarity	0.6882	NPC295691
Remote Similarity	0.6882	NPC110416
Remote Similarity	0.6882	NPC204828
Remote Similarity	0.6882	NPC2413
Remote Similarity	0.6882	NPC278799
Remote Similarity	0.6882	NPC138487
Remote Similarity	0.6882	NPC193949
Remote Similarity	0.6882	NPC469817
Remote Similarity	0.6882	NPC207757
Remote Similarity	0.6882	NPC172765
Remote Similarity	0.6882	NPC243626
Remote Similarity	0.6882	NPC127674
Remote Similarity	0.6882	NPC249797
Remote Similarity	0.6882	NPC5238
Remote Similarity	0.6882	NPC39701
Remote Similarity	0.6878	NPC11017
Remote Similarity	0.6878	NPC127178
Remote Similarity	0.6867	NPC144863
Remote Similarity	0.6867	NPC95075
Remote Similarity	0.6867	NPC90844
Remote Similarity	0.6867	NPC253883
Remote Similarity	0.6865	NPC79213
Remote Similarity	0.6864	NPC133011
Remote Similarity	0.6864	NPC148898
Remote Similarity	0.6864	NPC82285
Remote Similarity	0.6863	NPC217277
Remote Similarity	0.6862	NPC71124
Remote Similarity	0.686	NPC216816
Remote Similarity	0.6854	NPC129518
Remote Similarity	0.6854	NPC41376
Remote Similarity	0.6854	NPC283152
Remote Similarity	0.6854	NPC251580
Remote Similarity	0.6854	NPC12424
Remote Similarity	0.6845	NPC473053
Remote Similarity	0.6845	NPC192768
Remote Similarity	0.6845	NPC88249
Remote Similarity	0.6845	NPC97221
Remote Similarity	0.6845	NPC151895
Remote Similarity	0.6845	NPC220858
Remote Similarity	0.6842	NPC323443
Remote Similarity	0.6842	NPC180756
Remote Similarity	0.6836	NPC312872
Remote Similarity	0.6835	NPC118419
Remote Similarity	0.6833	NPC288305
Remote Similarity	0.6833	NPC470474
Remote Similarity	0.6828	NPC78284
Remote Similarity	0.6826	NPC130941
Remote Similarity	0.6824	NPC477564
Remote Similarity	0.6824	NPC2295
Remote Similarity	0.6824	NPC10730
Remote Similarity	0.6824	NPC10875
Remote Similarity	0.6823	NPC268077
Remote Similarity	0.6821	NPC263835
Remote Similarity	0.6818	NPC85482
Remote Similarity	0.6818	NPC471648
Remote Similarity	0.6811	NPC1820
Remote Similarity	0.6806	NPC473005
Remote Similarity	0.6805	NPC476568
Remote Similarity	0.6805	NPC76213
Remote Similarity	0.6805	NPC277669
Remote Similarity	0.6804	NPC475910
Remote Similarity	0.6803	NPC26524
Remote Similarity	0.6802	NPC476572
Remote Similarity	0.6802	NPC473006
Remote Similarity	0.6798	NPC473432
Remote Similarity	0.6784	NPC325871
Remote Similarity	0.6784	NPC78733
Remote Similarity	0.6784	NPC99659
Remote Similarity	0.678	NPC204908
Remote Similarity	0.678	NPC83198
Remote Similarity	0.6778	NPC70092
Remote Similarity	0.6778	NPC293093
Remote Similarity	0.6778	NPC85613
Remote Similarity	0.6774	NPC250476
Remote Similarity	0.6774	NPC133140
Remote Similarity	0.6774	NPC195268
Remote Similarity	0.6772	NPC72211
Remote Similarity	0.6771	NPC41216
Remote Similarity	0.6771	NPC207971
Remote Similarity	0.6768	NPC308197
Remote Similarity	0.6766	NPC242000

Drug Structure

NPD6357 OpenBabel08211709092D 31 33 0 0 1 0 0 0 0 0999 V2000 -4.3301 2.5000 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 4.3301 -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 -3.4641 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 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 3.4641 3.0000 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 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 2.5000 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 -2.5981 1.5000 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 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 1 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 2.5981 -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 0.0000 -0.0000 0.0000 C 0 0 1 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 5.6962 3.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6962 3.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 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 1.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 29 1 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 5 15 1 0 0 0 0 6 10 1 0 0 0 0 6 19 2 0 0 0 0 7 11 2 0 0 0 0 7 19 1 0 0 0 0 8 12 1 0 0 0 0 8 21 2 0 0 0 0 9 13 2 0 0 0 0 9 21 1 0 0 0 0 10 22 2 0 0 0 0 11 22 1 0 0 0 0 12 23 2 0 0 0 0 13 23 1 0 0 0 0 14 16 1 0 0 0 0 14 24 1 0 0 0 0 15 30 1 0 0 0 0 16 30 1 0 0 0 0 17 20 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 20 18 1 1 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 29 1 0 0 0 0 23 31 1 0 0 0 0 24 19 1 6 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB015352
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	434.25
ALogP	0.0683
MLogP	3.55
XLogP	7.366
HDA	2
HBD	0
Rotatable Bonds	15
TPSA	15.71
RO5 Violation	1