NPASS drugs

Drug Information

Drug ID:	NPD7046
Drug Name:
Molecular Formula:	C28H32N2O3
Canonical SMILES:	Oc1cccc(c1)OC1CN(C1)C(CCC(c1ccccc1)(c1ccccc1)C(=N)O)(C)C
Standard InCHI:	InChI=1S/C28H32N2O3/c1-27(2,30-19-25(20-30)33-24-15-9-14-23(31)18-24)16-17-28(26(29)32,21-10-5-3-6-11-21)22-12-7-4-8-13-22/h3-15,18,25,31H,16-17,19-20H2,1-2H3,(H2,29,32)
Standard InCHIKey:	WGOJWDWKHJHXSV-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7046

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	1008
0.2-0.3	3185
0.3-0.4	9379
0.4-0.5	3648
0.5-0.6	9265
0.6-0.7	4031
0.7-0.8	211
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	0.7688	NPC245974
Intermediate Similarity	0.7673	NPC247298
Intermediate Similarity	0.7532	NPC189724
Intermediate Similarity	0.7532	NPC212850
Intermediate Similarity	0.7532	NPC83289
Intermediate Similarity	0.7353	NPC119649
Intermediate Similarity	0.7353	NPC230956
Intermediate Similarity	0.7353	NPC205255
Intermediate Similarity	0.7353	NPC235143
Intermediate Similarity	0.7353	NPC271388
Intermediate Similarity	0.7348	NPC29531
Intermediate Similarity	0.731	NPC80759
Intermediate Similarity	0.731	NPC179250
Intermediate Similarity	0.731	NPC50380
Intermediate Similarity	0.731	NPC79402
Intermediate Similarity	0.7308	NPC472590
Intermediate Similarity	0.7294	NPC221864
Intermediate Similarity	0.7285	NPC36016
Intermediate Similarity	0.7285	NPC100099
Intermediate Similarity	0.7283	NPC223077
Intermediate Similarity	0.7283	NPC193853
Intermediate Similarity	0.7283	NPC56887
Intermediate Similarity	0.7268	NPC318805
Intermediate Similarity	0.7268	NPC41122
Intermediate Similarity	0.7263	NPC286119
Intermediate Similarity	0.7255	NPC29477
Intermediate Similarity	0.7246	NPC127402
Intermediate Similarity	0.7237	NPC38761
Intermediate Similarity	0.7237	NPC76465
Intermediate Similarity	0.7237	NPC211218
Intermediate Similarity	0.7235	NPC206736
Intermediate Similarity	0.7235	NPC195766
Intermediate Similarity	0.7225	NPC470936
Intermediate Similarity	0.7225	NPC209377
Intermediate Similarity	0.7222	NPC223690
Intermediate Similarity	0.7222	NPC49075
Intermediate Similarity	0.7222	NPC42663
Intermediate Similarity	0.7222	NPC90998
Intermediate Similarity	0.7222	NPC217748
Intermediate Similarity	0.7222	NPC7715
Intermediate Similarity	0.7222	NPC251735
Intermediate Similarity	0.7222	NPC328155
Intermediate Similarity	0.7222	NPC290005
Intermediate Similarity	0.7222	NPC239824
Intermediate Similarity	0.7222	NPC285931
Intermediate Similarity	0.7222	NPC290582
Intermediate Similarity	0.7222	NPC104196
Intermediate Similarity	0.7222	NPC181796
Intermediate Similarity	0.7222	NPC54654
Intermediate Similarity	0.7222	NPC311973
Intermediate Similarity	0.7222	NPC30779
Intermediate Similarity	0.7222	NPC185639
Intermediate Similarity	0.7222	NPC258657
Intermediate Similarity	0.7222	NPC8836
Intermediate Similarity	0.7222	NPC229373
Intermediate Similarity	0.7222	NPC15414
Intermediate Similarity	0.7222	NPC279228
Intermediate Similarity	0.7222	NPC222661
Intermediate Similarity	0.7222	NPC271013
Intermediate Similarity	0.7222	NPC182052
Intermediate Similarity	0.7213	NPC11296
Intermediate Similarity	0.7213	NPC48490
Intermediate Similarity	0.7213	NPC175890
Intermediate Similarity	0.7213	NPC274661
Intermediate Similarity	0.7213	NPC82457
Intermediate Similarity	0.7212	NPC115144
Intermediate Similarity	0.7212	NPC277857
Intermediate Similarity	0.7208	NPC26879
Intermediate Similarity	0.7208	NPC230479
Intermediate Similarity	0.7208	NPC283049
Intermediate Similarity	0.7208	NPC322366
Intermediate Similarity	0.7208	NPC50315
Intermediate Similarity	0.7204	NPC234318
Intermediate Similarity	0.72	NPC83198
Intermediate Similarity	0.72	NPC204908
Intermediate Similarity	0.7197	NPC274732
Intermediate Similarity	0.7197	NPC471953
Intermediate Similarity	0.719	NPC246648
Intermediate Similarity	0.719	NPC95733
Intermediate Similarity	0.719	NPC62101
Intermediate Similarity	0.719	NPC197351
Intermediate Similarity	0.719	NPC86502
Intermediate Similarity	0.719	NPC106914
Intermediate Similarity	0.719	NPC134195
Intermediate Similarity	0.7189	NPC471563
Intermediate Similarity	0.7188	NPC471522
Intermediate Similarity	0.7182	NPC167116
Intermediate Similarity	0.7182	NPC254441
Intermediate Similarity	0.7182	NPC274716
Intermediate Similarity	0.7179	NPC93962
Intermediate Similarity	0.7174	NPC191132
Intermediate Similarity	0.7174	NPC60295
Intermediate Similarity	0.717	NPC476615
Intermediate Similarity	0.717	NPC476616
Intermediate Similarity	0.717	NPC476617
Intermediate Similarity	0.716	NPC51543
Intermediate Similarity	0.716	NPC475557
Intermediate Similarity	0.7143	NPC302245
Intermediate Similarity	0.7143	NPC470308
Intermediate Similarity	0.7143	NPC95426
Intermediate Similarity	0.7143	NPC188022
Intermediate Similarity	0.7143	NPC470307
Intermediate Similarity	0.7143	NPC102540
Intermediate Similarity	0.7143	NPC285040
Intermediate Similarity	0.7143	NPC103420
Intermediate Similarity	0.7143	NPC17809
Intermediate Similarity	0.7143	NPC16357
Intermediate Similarity	0.7124	NPC255253
Intermediate Similarity	0.712	NPC206900
Intermediate Similarity	0.7118	NPC107602
Intermediate Similarity	0.7118	NPC87363
Intermediate Similarity	0.7118	NPC123323
Intermediate Similarity	0.7115	NPC274717
Intermediate Similarity	0.7115	NPC39064
Intermediate Similarity	0.7115	NPC53986
Intermediate Similarity	0.7115	NPC38664
Intermediate Similarity	0.7115	NPC47283
Intermediate Similarity	0.7114	NPC15860
Intermediate Similarity	0.7114	NPC470759
Intermediate Similarity	0.7114	NPC219070
Intermediate Similarity	0.7114	NPC127894
Intermediate Similarity	0.7107	NPC469610
Intermediate Similarity	0.7105	NPC54972
Intermediate Similarity	0.7105	NPC193364
Intermediate Similarity	0.7104	NPC212237
Intermediate Similarity	0.7104	NPC65312
Intermediate Similarity	0.7104	NPC116465
Intermediate Similarity	0.7104	NPC139783
Intermediate Similarity	0.7097	NPC256124
Intermediate Similarity	0.7097	NPC276212
Intermediate Similarity	0.7097	NPC85381
Intermediate Similarity	0.7095	NPC53906
Intermediate Similarity	0.7093	NPC22014
Intermediate Similarity	0.7091	NPC313414
Intermediate Similarity	0.7089	NPC307123
Intermediate Similarity	0.7089	NPC118114
Intermediate Similarity	0.7089	NPC196765
Intermediate Similarity	0.7089	NPC129106
Intermediate Similarity	0.7089	NPC207892
Intermediate Similarity	0.7089	NPC206224
Intermediate Similarity	0.7089	NPC97870
Intermediate Similarity	0.7089	NPC268917
Intermediate Similarity	0.7089	NPC300875
Intermediate Similarity	0.7089	NPC271945
Intermediate Similarity	0.7089	NPC129784
Intermediate Similarity	0.7089	NPC17343
Intermediate Similarity	0.7089	NPC280653
Intermediate Similarity	0.7089	NPC162801
Intermediate Similarity	0.7089	NPC247018
Intermediate Similarity	0.7089	NPC236014
Intermediate Similarity	0.7089	NPC181497
Intermediate Similarity	0.7089	NPC164574
Intermediate Similarity	0.7089	NPC12875
Intermediate Similarity	0.7089	NPC228369
Intermediate Similarity	0.7089	NPC150011
Intermediate Similarity	0.7089	NPC8899
Intermediate Similarity	0.7089	NPC476166
Intermediate Similarity	0.7086	NPC124657
Intermediate Similarity	0.7086	NPC195392
Intermediate Similarity	0.7086	NPC8283
Intermediate Similarity	0.7086	NPC93398
Intermediate Similarity	0.7086	NPC258979
Intermediate Similarity	0.7079	NPC152680
Intermediate Similarity	0.7079	NPC190783
Intermediate Similarity	0.7079	NPC232386
Intermediate Similarity	0.7076	NPC29647
Intermediate Similarity	0.7072	NPC195538
Intermediate Similarity	0.7066	NPC470935
Intermediate Similarity	0.7066	NPC471032
Intermediate Similarity	0.7065	NPC22115
Intermediate Similarity	0.7065	NPC275680
Intermediate Similarity	0.7055	NPC266197
Intermediate Similarity	0.7055	NPC291101
Intermediate Similarity	0.7051	NPC149796
Intermediate Similarity	0.7047	NPC114064
Intermediate Similarity	0.7044	NPC469611
Intermediate Similarity	0.7044	NPC13005
Intermediate Similarity	0.7043	NPC476565
Intermediate Similarity	0.7035	NPC79328
Intermediate Similarity	0.7035	NPC129603
Intermediate Similarity	0.7033	NPC476202
Intermediate Similarity	0.7032	NPC113495
Intermediate Similarity	0.7027	NPC276737
Intermediate Similarity	0.7027	NPC22610
Intermediate Similarity	0.7025	NPC27187
Intermediate Similarity	0.7025	NPC470225
Intermediate Similarity	0.7022	NPC198498
Intermediate Similarity	0.7022	NPC10908
Intermediate Similarity	0.7022	NPC317145
Intermediate Similarity	0.7022	NPC63646
Intermediate Similarity	0.7022	NPC76682
Intermediate Similarity	0.7022	NPC276890
Intermediate Similarity	0.7022	NPC227060
Intermediate Similarity	0.7022	NPC317439
Intermediate Similarity	0.7022	NPC115284
Intermediate Similarity	0.7022	NPC129578
Intermediate Similarity	0.702	NPC295259
Intermediate Similarity	0.7019	NPC15109
Intermediate Similarity	0.7019	NPC11727
Intermediate Similarity	0.7019	NPC125579

Drug Structure

NPD7046 OpenBabel08211711352D 36 39 0 0 0 0 0 0 0 0999 V2000 1.9659 -2.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -2.4142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5696 1.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2438 -1.1201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8625 0.2941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5355 0.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5367 -0.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9850 -2.0860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3461 0.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1213 -0.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7944 -0.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5708 -0.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0191 -2.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6049 -0.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3801 1.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6730 -1.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3801 -2.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9319 -0.5176 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 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0872 -0.9306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3120 -1.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8978 -0.7765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6730 0.4483 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 4.6049 -2.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7071 -1.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3461 -1.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8978 -3.5696 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1566 -1.7424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5708 -3.1213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 0.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9319 -3.3108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1225 -2.0012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8296 -4.0872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 27 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 21 2 0 0 0 0 11 21 1 0 0 0 0 12 22 2 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 15 24 2 0 0 0 0 16 17 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 19 30 1 0 0 0 0 20 25 1 0 0 0 0 20 30 1 0 0 0 0 21 28 1 0 0 0 0 22 28 1 0 0 0 0 23 31 1 0 0 0 0 24 33 1 0 0 0 0 25 33 1 0 0 0 0 26 28 1 0 0 0 0 26 29 2 0 0 0 0 26 32 1 0 0 0 0 27 30 1 0 0 0 0 29 34 1 0 0 0 0 31 35 1 0 0 0 0 32 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB009642
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	444.24
ALogP	-0.1677
MLogP	3.99
XLogP	8.916
HDA	3
HBD	3
Rotatable Bonds	13
TPSA	76.78
RO5 Violation	1