NPASS drugs

Drug Information

Drug ID:	NPD7030
Drug Name:	LAS-30538
Molecular Formula:	C28H31F2NO2
Canonical SMILES:	OC(c1ccc(cc1)F)(c1ccc(cc1)F)C1CCN(CC1)CCOc1c(C)cccc1C
Standard InCHI:	InChI=1S/C28H31F2NO2/c1-20-4-3-5-21(2)27(20)33-19-18-31-16-14-24(15-17-31)28(32,22-6-10-25(29)11-7-22)23-8-12-26(30)13-9-23/h3-13,24,32H,14-19H2,1-2H3
Standard InCHIKey:	BIZCZAJFIUSFDU-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7030

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	136
0.1-0.2	994
0.2-0.3	3000
0.3-0.4	9471
0.4-0.5	3861
0.5-0.6	9429
0.6-0.7	3800
0.7-0.8	199
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	0.777	NPC255253
Intermediate Similarity	0.7737	NPC321133
Intermediate Similarity	0.7516	NPC245974
Intermediate Similarity	0.75	NPC247298
Intermediate Similarity	0.75	NPC283079
Intermediate Similarity	0.7394	NPC328267
Intermediate Similarity	0.7394	NPC307020
Intermediate Similarity	0.7357	NPC263835
Intermediate Similarity	0.7351	NPC189724
Intermediate Similarity	0.7351	NPC83289
Intermediate Similarity	0.7351	NPC212850
Intermediate Similarity	0.7348	NPC326801
Intermediate Similarity	0.7347	NPC211413
Intermediate Similarity	0.7347	NPC68205
Intermediate Similarity	0.7347	NPC293203
Intermediate Similarity	0.7347	NPC118683
Intermediate Similarity	0.7347	NPC244888
Intermediate Similarity	0.7347	NPC164804
Intermediate Similarity	0.7343	NPC248557
Intermediate Similarity	0.7324	NPC150026
Intermediate Similarity	0.731	NPC149796
Intermediate Similarity	0.7301	NPC233650
Intermediate Similarity	0.7297	NPC325568
Intermediate Similarity	0.726	NPC53986
Intermediate Similarity	0.726	NPC38664
Intermediate Similarity	0.7256	NPC169743
Intermediate Similarity	0.7256	NPC134858
Intermediate Similarity	0.7248	NPC77196
Intermediate Similarity	0.7244	NPC476151
Intermediate Similarity	0.7239	NPC60186
Intermediate Similarity	0.7234	NPC474131
Intermediate Similarity	0.7233	NPC26601
Intermediate Similarity	0.723	NPC153019
Intermediate Similarity	0.723	NPC474200
Intermediate Similarity	0.7226	NPC141003
Intermediate Similarity	0.7226	NPC35344
Intermediate Similarity	0.7222	NPC197351
Intermediate Similarity	0.7222	NPC246648
Intermediate Similarity	0.7222	NPC106914
Intermediate Similarity	0.7222	NPC134195
Intermediate Similarity	0.7222	NPC221864
Intermediate Similarity	0.7222	NPC61685
Intermediate Similarity	0.7222	NPC86502
Intermediate Similarity	0.7219	NPC231163
Intermediate Similarity	0.7219	NPC318591
Intermediate Similarity	0.7219	NPC471522
Intermediate Similarity	0.7211	NPC222108
Intermediate Similarity	0.7211	NPC96719
Intermediate Similarity	0.7211	NPC93962
Intermediate Similarity	0.7205	NPC29647
Intermediate Similarity	0.7203	NPC188997
Intermediate Similarity	0.72	NPC223008
Intermediate Similarity	0.72	NPC225696
Intermediate Similarity	0.72	NPC198154
Intermediate Similarity	0.72	NPC97834
Intermediate Similarity	0.72	NPC296915
Intermediate Similarity	0.72	NPC115335
Intermediate Similarity	0.7181	NPC289624
Intermediate Similarity	0.7181	NPC13005
Intermediate Similarity	0.7181	NPC27578
Intermediate Similarity	0.7178	NPC166014
Intermediate Similarity	0.7178	NPC205255
Intermediate Similarity	0.7178	NPC271388
Intermediate Similarity	0.7178	NPC119649
Intermediate Similarity	0.7178	NPC230956
Intermediate Similarity	0.7178	NPC235143
Intermediate Similarity	0.7178	NPC27410
Intermediate Similarity	0.7172	NPC285040
Intermediate Similarity	0.7172	NPC17809
Intermediate Similarity	0.7172	NPC136112
Intermediate Similarity	0.7172	NPC133407
Intermediate Similarity	0.7172	NPC81641
Intermediate Similarity	0.7172	NPC141739
Intermediate Similarity	0.7172	NPC102540
Intermediate Similarity	0.7172	NPC188022
Intermediate Similarity	0.7172	NPC28476
Intermediate Similarity	0.7172	NPC103420
Intermediate Similarity	0.7171	NPC470308
Intermediate Similarity	0.7171	NPC470307
Intermediate Similarity	0.7169	NPC210140
Intermediate Similarity	0.7169	NPC150879
Intermediate Similarity	0.7163	NPC51341
Intermediate Similarity	0.7163	NPC32152
Intermediate Similarity	0.7163	NPC43275
Intermediate Similarity	0.716	NPC79328
Intermediate Similarity	0.7153	NPC211218
Intermediate Similarity	0.7153	NPC261992
Intermediate Similarity	0.7152	NPC477565
Intermediate Similarity	0.7152	NPC103379
Intermediate Similarity	0.7143	NPC47288
Intermediate Similarity	0.7143	NPC238176
Intermediate Similarity	0.7143	NPC187993
Intermediate Similarity	0.7134	NPC79402
Intermediate Similarity	0.7134	NPC80759
Intermediate Similarity	0.7133	NPC92805
Intermediate Similarity	0.7133	NPC54972
Intermediate Similarity	0.7133	NPC211352
Intermediate Similarity	0.7133	NPC475839
Intermediate Similarity	0.7132	NPC95977
Intermediate Similarity	0.7123	NPC218323
Intermediate Similarity	0.7123	NPC283049
Intermediate Similarity	0.7123	NPC50315
Intermediate Similarity	0.7123	NPC230479
Intermediate Similarity	0.7123	NPC26879
Intermediate Similarity	0.7123	NPC276212
Intermediate Similarity	0.7115	NPC185838
Intermediate Similarity	0.7114	NPC196765
Intermediate Similarity	0.7114	NPC17343
Intermediate Similarity	0.7114	NPC228369
Intermediate Similarity	0.7114	NPC150011
Intermediate Similarity	0.7114	NPC280653
Intermediate Similarity	0.7114	NPC476166
Intermediate Similarity	0.7114	NPC236014
Intermediate Similarity	0.7114	NPC129106
Intermediate Similarity	0.7114	NPC300875
Intermediate Similarity	0.7114	NPC268917
Intermediate Similarity	0.7114	NPC472590
Intermediate Similarity	0.7114	NPC118114
Intermediate Similarity	0.7114	NPC12875
Intermediate Similarity	0.7114	NPC164574
Intermediate Similarity	0.7114	NPC207892
Intermediate Similarity	0.7114	NPC206224
Intermediate Similarity	0.7114	NPC129784
Intermediate Similarity	0.7113	NPC232295
Intermediate Similarity	0.7108	NPC124657
Intermediate Similarity	0.7103	NPC95733
Intermediate Similarity	0.7103	NPC62101
Intermediate Similarity	0.7097	NPC186033
Intermediate Similarity	0.7095	NPC134360
Intermediate Similarity	0.7091	NPC1229
Intermediate Similarity	0.7086	NPC476616
Intermediate Similarity	0.7086	NPC476617
Intermediate Similarity	0.7086	NPC473107
Intermediate Similarity	0.7086	NPC469437
Intermediate Similarity	0.7086	NPC476615
Intermediate Similarity	0.7086	NPC184269
Intermediate Similarity	0.7083	NPC100099
Intermediate Similarity	0.7083	NPC471315
Intermediate Similarity	0.7083	NPC471314
Intermediate Similarity	0.7083	NPC36016
Intermediate Similarity	0.7078	NPC470925
Intermediate Similarity	0.7071	NPC69539
Intermediate Similarity	0.7063	NPC81733
Intermediate Similarity	0.7063	NPC326316
Intermediate Similarity	0.7059	NPC292758
Intermediate Similarity	0.7059	NPC65855
Intermediate Similarity	0.7055	NPC29477
Intermediate Similarity	0.705	NPC161696
Intermediate Similarity	0.7047	NPC470225
Intermediate Similarity	0.7047	NPC27187
Intermediate Similarity	0.7045	NPC51015
Intermediate Similarity	0.7042	NPC256369
Intermediate Similarity	0.7041	NPC129578
Intermediate Similarity	0.7039	NPC125579
Intermediate Similarity	0.7037	NPC193949
Intermediate Similarity	0.7037	NPC54379
Intermediate Similarity	0.7037	NPC172765
Intermediate Similarity	0.7037	NPC207757
Intermediate Similarity	0.7037	NPC469817
Intermediate Similarity	0.7037	NPC184026
Intermediate Similarity	0.7037	NPC110416
Intermediate Similarity	0.7037	NPC39701
Intermediate Similarity	0.7037	NPC5238
Intermediate Similarity	0.7037	NPC189266
Intermediate Similarity	0.7037	NPC204828
Intermediate Similarity	0.7037	NPC295691
Intermediate Similarity	0.7037	NPC249797
Intermediate Similarity	0.7037	NPC276588
Intermediate Similarity	0.7037	NPC127674
Intermediate Similarity	0.7037	NPC2413
Intermediate Similarity	0.7037	NPC278799
Intermediate Similarity	0.7034	NPC76465
Intermediate Similarity	0.7034	NPC38761
Intermediate Similarity	0.7027	NPC274717
Intermediate Similarity	0.7025	NPC191376
Intermediate Similarity	0.7025	NPC144863
Intermediate Similarity	0.7025	NPC253883
Intermediate Similarity	0.7025	NPC95075
Intermediate Similarity	0.7025	NPC179825
Intermediate Similarity	0.7025	NPC90844
Intermediate Similarity	0.7025	NPC321505
Intermediate Similarity	0.702	NPC85435
Intermediate Similarity	0.7014	NPC193364
Intermediate Similarity	0.7014	NPC168707
Intermediate Similarity	0.7014	NPC48623
Intermediate Similarity	0.7013	NPC475836
Intermediate Similarity	0.7006	NPC240841
Intermediate Similarity	0.7006	NPC256012
Intermediate Similarity	0.7006	NPC317272
Intermediate Similarity	0.7006	NPC195392
Intermediate Similarity	0.7006	NPC268503
Intermediate Similarity	0.7006	NPC475492
Intermediate Similarity	0.7006	NPC42549
Intermediate Similarity	0.7006	NPC250846
Intermediate Similarity	0.7	NPC181497
Intermediate Similarity	0.7	NPC271945
Intermediate Similarity	0.7	NPC274732
Intermediate Similarity	0.7	NPC471953
Intermediate Similarity	0.7	NPC473718
Remote Similarity	0.6994	NPC323443

Drug Structure

NPD7030 OpenBabel08211711352D 34 37 0 0 0 0 0 0 0 0999 V2000 -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 1.7321 -1.0000 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 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -4.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6962 -3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6962 -5.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1962 -4.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -5.0000 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 -2.5981 -2.5000 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 -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 -0.0000 -1.0000 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 -4.6962 -3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -3.5000 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 -3.6962 -5.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 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 -3.1962 -6.4641 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -5.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6962 -2.1340 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 -6.6962 -2.1340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 20 1 0 0 0 0 5 21 2 0 0 0 0 6 10 1 0 0 0 0 6 22 2 0 0 0 0 7 11 2 0 0 0 0 7 22 1 0 0 0 0 8 12 1 0 0 0 0 8 23 2 0 0 0 0 9 13 2 0 0 0 0 9 23 1 0 0 0 0 10 25 2 0 0 0 0 11 25 1 0 0 0 0 12 26 2 0 0 0 0 13 26 1 0 0 0 0 14 16 1 0 0 0 0 14 24 1 0 0 0 0 15 17 1 0 0 0 0 15 24 1 0 0 0 0 16 31 1 0 0 0 0 17 31 1 0 0 0 0 18 19 1 0 0 0 0 18 31 1 0 0 0 0 19 33 1 0 0 0 0 20 27 2 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 23 28 1 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 27 33 1 0 0 0 0 28 32 1 0 0 0 0 32 34 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB000335
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	451.23
ALogP	0.5216
MLogP	3.99
XLogP	7.168
HDA	2
HBD	1
Rotatable Bonds	12
TPSA	32.7
RO5 Violation	1