NPASS drugs

Drug Information

Drug ID:	NPD5163
Drug Name:	ONO-4641
Molecular Formula:	C22H27NO3
Canonical SMILES:	OC(=O)CCNC/C=C(/c1ccc(cc1)OCCCc1ccccc1)C
Standard InCHI:	InChI=1S/C22H27NO3/c1-18(13-15-23-16-14-22(24)25)20-9-11-21(12-10-20)26-17-5-8-19-6-3-2-4-7-19/h2-4,6-7,9-13,23H,5,8,14-17H2,1H3,(H,24,25)/b18-13+
Standard InCHIKey:	LPVUWRPVJHEUFU-QGOAFFKASA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5163

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	84
0.1-0.2	637
0.2-0.3	2780
0.3-0.4	9147
0.4-0.5	3891
0.5-0.6	7618
0.6-0.7	6402
0.7-0.8	322
0.8-0.85	9
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	0.845	NPC328267
Intermediate Similarity	0.8321	NPC320242
Intermediate Similarity	0.8088	NPC97870
Intermediate Similarity	0.8088	NPC247018
Intermediate Similarity	0.8088	NPC307123
Intermediate Similarity	0.8045	NPC141739
Intermediate Similarity	0.8045	NPC136112
Intermediate Similarity	0.8031	NPC51345
Intermediate Similarity	0.8014	NPC204546
Intermediate Similarity	0.7951	NPC473855
Intermediate Similarity	0.7929	NPC231163
Intermediate Similarity	0.7929	NPC318591
Intermediate Similarity	0.7874	NPC26524
Intermediate Similarity	0.7863	NPC321133
Intermediate Similarity	0.7863	NPC263835
Intermediate Similarity	0.7852	NPC218323
Intermediate Similarity	0.7826	NPC470392
Intermediate Similarity	0.7805	NPC470393
Intermediate Similarity	0.7786	NPC256369
Intermediate Similarity	0.7752	NPC296526
Intermediate Similarity	0.7724	NPC108875
Intermediate Similarity	0.7724	NPC38079
Intermediate Similarity	0.7714	NPC470441
Intermediate Similarity	0.768	NPC157473
Intermediate Similarity	0.768	NPC151530
Intermediate Similarity	0.7674	NPC235250
Intermediate Similarity	0.7669	NPC318357
Intermediate Similarity	0.7652	NPC43275
Intermediate Similarity	0.7652	NPC264976
Intermediate Similarity	0.763	NPC255253
Intermediate Similarity	0.7622	NPC259800
Intermediate Similarity	0.7622	NPC328137
Intermediate Similarity	0.7622	NPC318028
Intermediate Similarity	0.7622	NPC318984
Intermediate Similarity	0.7622	NPC282087
Intermediate Similarity	0.7622	NPC241086
Intermediate Similarity	0.7622	NPC317741
Intermediate Similarity	0.76	NPC113457
Intermediate Similarity	0.76	NPC176971
Intermediate Similarity	0.7581	NPC283546
Intermediate Similarity	0.7561	NPC307425
Intermediate Similarity	0.7559	NPC474272
Intermediate Similarity	0.7559	NPC234639
Intermediate Similarity	0.752	NPC473393
Intermediate Similarity	0.752	NPC42383
Intermediate Similarity	0.752	NPC128730
Intermediate Similarity	0.752	NPC238115
Intermediate Similarity	0.75	NPC231251
Intermediate Similarity	0.75	NPC197239
Intermediate Similarity	0.75	NPC132771
Intermediate Similarity	0.75	NPC192596
Intermediate Similarity	0.75	NPC183700
Intermediate Similarity	0.75	NPC88868
Intermediate Similarity	0.75	NPC25067
Intermediate Similarity	0.75	NPC326860
Intermediate Similarity	0.7482	NPC283079
Intermediate Similarity	0.7481	NPC303370
Intermediate Similarity	0.748	NPC107101
Intermediate Similarity	0.748	NPC97811
Intermediate Similarity	0.748	NPC206341
Intermediate Similarity	0.748	NPC291837
Intermediate Similarity	0.7463	NPC193193
Intermediate Similarity	0.7463	NPC31314
Intermediate Similarity	0.746	NPC326447
Intermediate Similarity	0.7445	NPC62101
Intermediate Similarity	0.7445	NPC89630
Intermediate Similarity	0.7445	NPC95733
Intermediate Similarity	0.7444	NPC293424
Intermediate Similarity	0.7442	NPC166837
Intermediate Similarity	0.7432	NPC17760
Intermediate Similarity	0.7432	NPC313414
Intermediate Similarity	0.7429	NPC241354
Intermediate Similarity	0.7426	NPC298486
Intermediate Similarity	0.7424	NPC33717
Intermediate Similarity	0.7424	NPC19290
Intermediate Similarity	0.7422	NPC259554
Intermediate Similarity	0.7419	NPC51633
Intermediate Similarity	0.7417	NPC47672
Intermediate Similarity	0.7402	NPC260952
Intermediate Similarity	0.7398	NPC100870
Intermediate Similarity	0.7391	NPC29477
Intermediate Similarity	0.7388	NPC234956
Intermediate Similarity	0.7386	NPC156311
Intermediate Similarity	0.7386	NPC233926
Intermediate Similarity	0.7372	NPC217277
Intermediate Similarity	0.7372	NPC279379
Intermediate Similarity	0.7372	NPC158900
Intermediate Similarity	0.7372	NPC211218
Intermediate Similarity	0.7368	NPC263754
Intermediate Similarity	0.7368	NPC183154
Intermediate Similarity	0.7368	NPC323948
Intermediate Similarity	0.7364	NPC63345
Intermediate Similarity	0.736	NPC179686
Intermediate Similarity	0.7357	NPC2596
Intermediate Similarity	0.7344	NPC75440
Intermediate Similarity	0.7344	NPC201959
Intermediate Similarity	0.7338	NPC120225
Intermediate Similarity	0.7338	NPC213552
Intermediate Similarity	0.7338	NPC474476
Intermediate Similarity	0.7333	NPC474874
Intermediate Similarity	0.7333	NPC41801
Intermediate Similarity	0.7329	NPC212850
Intermediate Similarity	0.7329	NPC189724
Intermediate Similarity	0.7329	NPC83289
Intermediate Similarity	0.7328	NPC109241
Intermediate Similarity	0.7323	NPC1065
Intermediate Similarity	0.7319	NPC221798
Intermediate Similarity	0.7308	NPC266932
Intermediate Similarity	0.7302	NPC109637
Intermediate Similarity	0.7302	NPC2518
Intermediate Similarity	0.7299	NPC471314
Intermediate Similarity	0.7299	NPC471315
Intermediate Similarity	0.7297	NPC78530
Intermediate Similarity	0.7292	NPC196708
Intermediate Similarity	0.7292	NPC237227
Intermediate Similarity	0.7287	NPC79543
Intermediate Similarity	0.7285	NPC76412
Intermediate Similarity	0.7279	NPC83279
Intermediate Similarity	0.7273	NPC266425
Intermediate Similarity	0.7266	NPC186469
Intermediate Similarity	0.7266	NPC289459
Intermediate Similarity	0.7258	NPC171843
Intermediate Similarity	0.7258	NPC471576
Intermediate Similarity	0.7252	NPC199462
Intermediate Similarity	0.7246	NPC473942
Intermediate Similarity	0.7246	NPC470887
Intermediate Similarity	0.7244	NPC8302
Intermediate Similarity	0.7241	NPC307682
Intermediate Similarity	0.7237	NPC60538
Intermediate Similarity	0.7237	NPC207824
Intermediate Similarity	0.7234	NPC219923
Intermediate Similarity	0.7231	NPC473809
Intermediate Similarity	0.7218	NPC213
Intermediate Similarity	0.7218	NPC10286
Intermediate Similarity	0.7215	NPC313375
Intermediate Similarity	0.7215	NPC314725
Intermediate Similarity	0.7209	NPC146530
Intermediate Similarity	0.7209	NPC31274
Intermediate Similarity	0.7203	NPC471953
Intermediate Similarity	0.7197	NPC141003
Intermediate Similarity	0.7197	NPC35344
Intermediate Similarity	0.7197	NPC303522
Intermediate Similarity	0.7194	NPC246704
Intermediate Similarity	0.7194	NPC140521
Intermediate Similarity	0.7192	NPC193528
Intermediate Similarity	0.7188	NPC135464
Intermediate Similarity	0.7188	NPC92623
Intermediate Similarity	0.7188	NPC326801
Intermediate Similarity	0.7185	NPC277460
Intermediate Similarity	0.7185	NPC159916
Intermediate Similarity	0.7185	NPC101503
Intermediate Similarity	0.7183	NPC238309
Intermediate Similarity	0.7183	NPC83062
Intermediate Similarity	0.7174	NPC150026
Intermediate Similarity	0.7174	NPC71090
Intermediate Similarity	0.7174	NPC36016
Intermediate Similarity	0.7174	NPC291189
Intermediate Similarity	0.7174	NPC69403
Intermediate Similarity	0.7174	NPC100099
Intermediate Similarity	0.7165	NPC12987
Intermediate Similarity	0.7165	NPC474603
Intermediate Similarity	0.7164	NPC128249
Intermediate Similarity	0.7163	NPC224774
Intermediate Similarity	0.7163	NPC473993
Intermediate Similarity	0.7163	NPC121740
Intermediate Similarity	0.7163	NPC258567
Intermediate Similarity	0.7163	NPC172403
Intermediate Similarity	0.7162	NPC323204
Intermediate Similarity	0.7161	NPC56635
Intermediate Similarity	0.7161	NPC2295
Intermediate Similarity	0.7161	NPC477564
Intermediate Similarity	0.7161	NPC207675
Intermediate Similarity	0.7161	NPC212699
Intermediate Similarity	0.7154	NPC149545
Intermediate Similarity	0.7153	NPC132308
Intermediate Similarity	0.7153	NPC235190
Intermediate Similarity	0.7153	NPC131868
Intermediate Similarity	0.7153	NPC169766
Intermediate Similarity	0.7153	NPC180006
Intermediate Similarity	0.7152	NPC296085
Intermediate Similarity	0.7143	NPC249836
Intermediate Similarity	0.7143	NPC87113
Intermediate Similarity	0.7143	NPC231572
Intermediate Similarity	0.7143	NPC280767
Intermediate Similarity	0.7143	NPC124776
Intermediate Similarity	0.7143	NPC76213
Intermediate Similarity	0.7143	NPC277669
Intermediate Similarity	0.7143	NPC300166
Intermediate Similarity	0.7133	NPC32463
Intermediate Similarity	0.7133	NPC161155
Intermediate Similarity	0.7133	NPC247298
Intermediate Similarity	0.7133	NPC136951
Intermediate Similarity	0.7133	NPC326966
Intermediate Similarity	0.7133	NPC249425
Intermediate Similarity	0.7133	NPC475102
Intermediate Similarity	0.7133	NPC97004
Intermediate Similarity	0.7132	NPC98748
Intermediate Similarity	0.7132	NPC37858
Intermediate Similarity	0.7132	NPC295259
Intermediate Similarity	0.7132	NPC163036

Drug Structure

NPD5163 OpenBabel08211706322D 28 29 0 0 0 0 0 0 0 0999 V2000 -2.5981 -2.5000 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 2.0000 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 2.5981 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 5.1962 0.0000 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 -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 -3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -2.5000 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 -5.1962 -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 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 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 0.0000 -0.0000 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 -4.3301 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -1.0000 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 -3.4641 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 17 1 0 0 0 0 6 19 2 0 0 0 0 7 19 1 0 0 0 0 8 19 1 0 0 0 0 9 11 1 0 0 0 0 9 20 2 0 0 0 0 10 12 2 0 0 0 0 10 20 1 0 0 0 0 11 21 2 0 0 0 0 12 21 1 0 0 0 0 13 15 1 0 0 0 0 13 18 2 0 0 0 0 14 16 1 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 16 23 1 0 0 0 0 17 26 1 0 0 0 0 18 20 1 0 0 0 0 21 26 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 27 1 0 0 0 0 25 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB001081
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	353.20
ALogP	-0.0561
MLogP	3.44
XLogP	6.491
HDA	3
HBD	2
Rotatable Bonds	13
TPSA	58.56
RO5 Violation	2