NPASS drugs

Drug Information

Drug ID:	NPD4357
Drug Name:	T-686
Molecular Formula:	C21H19NO5
Canonical SMILES:	COc1cc(/C=C2/C(=O)N=C(/C2=C/c2ccccc2)O)cc(c1OC)OC
Standard InCHI:	InChI=1S/C21H19NO5/c1-25-17-11-14(12-18(26-2)19(17)27-3)10-16-15(20(23)22-21(16)24)9-13-7-5-4-6-8-13/h4-12H,1-3H3,(H,22,23,24)/b15-9+,16-10+
Standard InCHIKey:	YQALUFAJAWGTQV-KAVGSWPWSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4357

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	153
0.1-0.2	992
0.2-0.3	3191
0.3-0.4	9054
0.4-0.5	3516
0.5-0.6	4538
0.6-0.7	7465
0.7-0.8	1974
0.8-0.85	7
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	0.8288	NPC296898
Intermediate Similarity	0.8116	NPC166759
Intermediate Similarity	0.8069	NPC245120
Intermediate Similarity	0.8043	NPC474565
Intermediate Similarity	0.8	NPC262253
Intermediate Similarity	0.8	NPC71579
Intermediate Similarity	0.8	NPC473411
Intermediate Similarity	0.7975	NPC235628
Intermediate Similarity	0.7973	NPC214036
Intermediate Similarity	0.7973	NPC113236
Intermediate Similarity	0.7959	NPC111635
Intermediate Similarity	0.7945	NPC5423
Intermediate Similarity	0.7943	NPC282496
Intermediate Similarity	0.7943	NPC238810
Intermediate Similarity	0.7943	NPC233526
Intermediate Similarity	0.7929	NPC310373
Intermediate Similarity	0.7891	NPC36490
Intermediate Similarity	0.7883	NPC123948
Intermediate Similarity	0.7847	NPC194841
Intermediate Similarity	0.7847	NPC186898
Intermediate Similarity	0.7832	NPC475169
Intermediate Similarity	0.7832	NPC203133
Intermediate Similarity	0.7832	NPC300326
Intermediate Similarity	0.7832	NPC265483
Intermediate Similarity	0.7832	NPC472093
Intermediate Similarity	0.7832	NPC271985
Intermediate Similarity	0.7832	NPC233410
Intermediate Similarity	0.7832	NPC17943
Intermediate Similarity	0.7832	NPC58279
Intermediate Similarity	0.7832	NPC116907
Intermediate Similarity	0.7832	NPC117214
Intermediate Similarity	0.7832	NPC105925
Intermediate Similarity	0.7832	NPC298757
Intermediate Similarity	0.7832	NPC57490
Intermediate Similarity	0.7832	NPC82483
Intermediate Similarity	0.7832	NPC251855
Intermediate Similarity	0.7832	NPC193544
Intermediate Similarity	0.7832	NPC208950
Intermediate Similarity	0.7832	NPC299584
Intermediate Similarity	0.7832	NPC221077
Intermediate Similarity	0.7826	NPC280001
Intermediate Similarity	0.7817	NPC18984
Intermediate Similarity	0.7817	NPC229084
Intermediate Similarity	0.7817	NPC106659
Intermediate Similarity	0.7817	NPC160900
Intermediate Similarity	0.7801	NPC75713
Intermediate Similarity	0.7793	NPC109275
Intermediate Similarity	0.7792	NPC207732
Intermediate Similarity	0.7786	NPC222175
Intermediate Similarity	0.7786	NPC247364
Intermediate Similarity	0.7786	NPC10932
Intermediate Similarity	0.7786	NPC61516
Intermediate Similarity	0.7786	NPC232084
Intermediate Similarity	0.7778	NPC28730
Intermediate Similarity	0.7778	NPC214406
Intermediate Similarity	0.7778	NPC103823
Intermediate Similarity	0.7778	NPC18924
Intermediate Similarity	0.7778	NPC223136
Intermediate Similarity	0.7778	NPC44748
Intermediate Similarity	0.7778	NPC312256
Intermediate Similarity	0.7778	NPC78974
Intermediate Similarity	0.7771	NPC127402
Intermediate Similarity	0.7746	NPC288238
Intermediate Similarity	0.774	NPC470633
Intermediate Similarity	0.774	NPC48315
Intermediate Similarity	0.774	NPC195749
Intermediate Similarity	0.774	NPC35961
Intermediate Similarity	0.774	NPC52029
Intermediate Similarity	0.774	NPC228769
Intermediate Similarity	0.773	NPC60962
Intermediate Similarity	0.773	NPC109083
Intermediate Similarity	0.773	NPC224814
Intermediate Similarity	0.773	NPC189844
Intermediate Similarity	0.773	NPC269843
Intermediate Similarity	0.773	NPC14007
Intermediate Similarity	0.7727	NPC119663
Intermediate Similarity	0.7727	NPC16353
Intermediate Similarity	0.7724	NPC246620
Intermediate Similarity	0.7724	NPC127587
Intermediate Similarity	0.7724	NPC82679
Intermediate Similarity	0.7724	NPC293054
Intermediate Similarity	0.7724	NPC169474
Intermediate Similarity	0.7724	NPC282000
Intermediate Similarity	0.7724	NPC324112
Intermediate Similarity	0.7724	NPC159968
Intermediate Similarity	0.7724	NPC74817
Intermediate Similarity	0.7724	NPC236791
Intermediate Similarity	0.7724	NPC210355
Intermediate Similarity	0.7724	NPC124452
Intermediate Similarity	0.7714	NPC254625
Intermediate Similarity	0.7714	NPC226629
Intermediate Similarity	0.7714	NPC475961
Intermediate Similarity	0.7712	NPC110419
Intermediate Similarity	0.7708	NPC234400
Intermediate Similarity	0.7708	NPC60885
Intermediate Similarity	0.7708	NPC27352
Intermediate Similarity	0.7698	NPC185738
Intermediate Similarity	0.7697	NPC267291
Intermediate Similarity	0.7692	NPC165389
Intermediate Similarity	0.7692	NPC153644
Intermediate Similarity	0.7692	NPC108545
Intermediate Similarity	0.7692	NPC228922
Intermediate Similarity	0.7692	NPC136319
Intermediate Similarity	0.7692	NPC197757
Intermediate Similarity	0.7692	NPC95168
Intermediate Similarity	0.7687	NPC114102
Intermediate Similarity	0.7687	NPC63574
Intermediate Similarity	0.7682	NPC299583
Intermediate Similarity	0.7671	NPC186843
Intermediate Similarity	0.7671	NPC98631
Intermediate Similarity	0.7671	NPC206615
Intermediate Similarity	0.7671	NPC470213
Intermediate Similarity	0.7671	NPC155838
Intermediate Similarity	0.7662	NPC244338
Intermediate Similarity	0.7662	NPC273657
Intermediate Similarity	0.7662	NPC106920
Intermediate Similarity	0.7655	NPC76451
Intermediate Similarity	0.7655	NPC301713
Intermediate Similarity	0.7655	NPC223953
Intermediate Similarity	0.7655	NPC127604
Intermediate Similarity	0.7655	NPC276014
Intermediate Similarity	0.7647	NPC83375
Intermediate Similarity	0.7647	NPC224876
Intermediate Similarity	0.7643	NPC119660
Intermediate Similarity	0.7643	NPC182119
Intermediate Similarity	0.7643	NPC93034
Intermediate Similarity	0.7635	NPC214869
Intermediate Similarity	0.7632	NPC470962
Intermediate Similarity	0.7628	NPC157133
Intermediate Similarity	0.7625	NPC169742
Intermediate Similarity	0.7625	NPC107602
Intermediate Similarity	0.7622	NPC41562
Intermediate Similarity	0.7622	NPC286573
Intermediate Similarity	0.7619	NPC469951
Intermediate Similarity	0.7619	NPC190629
Intermediate Similarity	0.7619	NPC218856
Intermediate Similarity	0.7619	NPC58164
Intermediate Similarity	0.7619	NPC170844
Intermediate Similarity	0.7619	NPC202582
Intermediate Similarity	0.7619	NPC469963
Intermediate Similarity	0.7619	NPC3439
Intermediate Similarity	0.7619	NPC285339
Intermediate Similarity	0.7619	NPC476968
Intermediate Similarity	0.7619	NPC10225
Intermediate Similarity	0.7619	NPC470258
Intermediate Similarity	0.7619	NPC210623
Intermediate Similarity	0.7619	NPC226788
Intermediate Similarity	0.7619	NPC222004
Intermediate Similarity	0.7619	NPC273295
Intermediate Similarity	0.7616	NPC160607
Intermediate Similarity	0.7616	NPC254610
Intermediate Similarity	0.7616	NPC204848
Intermediate Similarity	0.7616	NPC41473
Intermediate Similarity	0.7616	NPC312770
Intermediate Similarity	0.7616	NPC14600
Intermediate Similarity	0.7609	NPC180508
Intermediate Similarity	0.7609	NPC228287
Intermediate Similarity	0.7606	NPC183262
Intermediate Similarity	0.7606	NPC199023
Intermediate Similarity	0.7606	NPC471877
Intermediate Similarity	0.7606	NPC472596
Intermediate Similarity	0.7603	NPC123722
Intermediate Similarity	0.7603	NPC474119
Intermediate Similarity	0.7603	NPC151167
Intermediate Similarity	0.7603	NPC276466
Intermediate Similarity	0.7603	NPC5018
Intermediate Similarity	0.7603	NPC242032
Intermediate Similarity	0.7603	NPC123228
Intermediate Similarity	0.7603	NPC251571
Intermediate Similarity	0.76	NPC155098
Intermediate Similarity	0.76	NPC145769
Intermediate Similarity	0.7597	NPC193722
Intermediate Similarity	0.7597	NPC278469
Intermediate Similarity	0.7595	NPC474903
Intermediate Similarity	0.7586	NPC173608
Intermediate Similarity	0.7584	NPC169766
Intermediate Similarity	0.7571	NPC259638
Intermediate Similarity	0.7568	NPC299221
Intermediate Similarity	0.7568	NPC472338
Intermediate Similarity	0.7568	NPC224157
Intermediate Similarity	0.7568	NPC51840
Intermediate Similarity	0.7568	NPC192687
Intermediate Similarity	0.7568	NPC126836
Intermediate Similarity	0.7568	NPC311680
Intermediate Similarity	0.7568	NPC234488
Intermediate Similarity	0.7564	NPC142165
Intermediate Similarity	0.7564	NPC105213
Intermediate Similarity	0.7562	NPC151425
Intermediate Similarity	0.7562	NPC476434
Intermediate Similarity	0.756	NPC228040
Intermediate Similarity	0.7552	NPC145780
Intermediate Similarity	0.7552	NPC477886
Intermediate Similarity	0.7551	NPC154866
Intermediate Similarity	0.7551	NPC28765
Intermediate Similarity	0.755	NPC208760
Intermediate Similarity	0.755	NPC274613
Intermediate Similarity	0.755	NPC211386
Intermediate Similarity	0.7548	NPC477696
Intermediate Similarity	0.7548	NPC470811
Intermediate Similarity	0.7548	NPC477697

Drug Structure

NPD4357 OpenBabel08211705262D 28 30 0 0 0 0 0 0 0 0999 V2000 -5.3212 3.1653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3975 5.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0428 5.4817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0981 4.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2321 4.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0981 3.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 4.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2321 2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2601 1.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4190 2.5472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7248 2.9074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 3.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4680 2.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3090 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6270 3.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9328 3.8855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8838 4.1945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 0.9511 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 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2601 1.2601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 -0.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5780 3.8344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1896 4.5546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0917 5.1727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0032 0.5909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 3 27 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 13 2 0 0 0 0 8 13 1 0 0 0 0 9 13 1 0 0 0 0 9 15 2 0 0 0 0 10 14 1 0 0 0 0 10 16 2 0 0 0 0 11 14 2 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 12 18 2 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 17 19 2 0 0 0 0 17 25 1 0 0 0 0 18 19 1 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 24 2 0 0 0 0 23 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB007627
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	365.13
ALogP	-0.4623
MLogP	3.11
XLogP	5.359
HDA	3
HBD	1
Rotatable Bonds	9
TPSA	77.35
RO5 Violation	1