NPASS drugs

Drug Information

Drug ID:	NPD4108
Drug Name:	SL-90.0571
Molecular Formula:	C20H25NO4
Canonical SMILES:	COc1ccc2c(c1)cccc2C1COC(OC1)CCCN=C(O)C
Standard InCHI:	InChI=1S/C20H25NO4/c1-14(22)21-10-4-7-20-24-12-16(13-25-20)18-6-3-5-15-11-17(23-2)8-9-19(15)18/h3,5-6,8-9,11,16,20H,4,7,10,12-13H2,1-2H3,(H,21,22)
Standard InCHIKey:	SSXKMHRQMSCUCP-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4108

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	117
0.1-0.2	977
0.2-0.3	2215
0.3-0.4	7634
0.4-0.5	5837
0.5-0.6	6224
0.6-0.7	6968
0.7-0.8	916
0.8-0.85	2
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	0.8014	NPC63628
Intermediate Similarity	0.8014	NPC178466
Intermediate Similarity	0.7986	NPC246974
Intermediate Similarity	0.7986	NPC147247
Intermediate Similarity	0.7941	NPC471314
Intermediate Similarity	0.7941	NPC471315
Intermediate Similarity	0.7914	NPC99798
Intermediate Similarity	0.7914	NPC191302
Intermediate Similarity	0.7914	NPC157740
Intermediate Similarity	0.7852	NPC263835
Intermediate Similarity	0.7842	NPC156944
Intermediate Similarity	0.7842	NPC251466
Intermediate Similarity	0.7786	NPC291449
Intermediate Similarity	0.7786	NPC41331
Intermediate Similarity	0.7785	NPC327623
Intermediate Similarity	0.777	NPC207541
Intermediate Similarity	0.777	NPC170583
Intermediate Similarity	0.777	NPC71105
Intermediate Similarity	0.777	NPC246133
Intermediate Similarity	0.777	NPC17348
Intermediate Similarity	0.777	NPC152186
Intermediate Similarity	0.777	NPC182147
Intermediate Similarity	0.7755	NPC195814
Intermediate Similarity	0.7755	NPC275150
Intermediate Similarity	0.773	NPC223912
Intermediate Similarity	0.7721	NPC103916
Intermediate Similarity	0.7714	NPC301713
Intermediate Similarity	0.771	NPC166837
Intermediate Similarity	0.7703	NPC76871
Intermediate Similarity	0.7698	NPC300955
Intermediate Similarity	0.7676	NPC470706
Intermediate Similarity	0.7676	NPC474494
Intermediate Similarity	0.7676	NPC25729
Intermediate Similarity	0.7667	NPC253015
Intermediate Similarity	0.7667	NPC471065
Intermediate Similarity	0.7667	NPC145304
Intermediate Similarity	0.766	NPC251571
Intermediate Similarity	0.766	NPC177167
Intermediate Similarity	0.766	NPC100129
Intermediate Similarity	0.7651	NPC60249
Intermediate Similarity	0.7651	NPC48309
Intermediate Similarity	0.7647	NPC256369
Intermediate Similarity	0.7647	NPC43275
Intermediate Similarity	0.7639	NPC227002
Intermediate Similarity	0.763	NPC25648
Intermediate Similarity	0.7626	NPC211218
Intermediate Similarity	0.7622	NPC275950
Intermediate Similarity	0.7622	NPC114102
Intermediate Similarity	0.7616	NPC286245
Intermediate Similarity	0.7616	NPC272619
Intermediate Similarity	0.7612	NPC303370
Intermediate Similarity	0.7603	NPC79957
Intermediate Similarity	0.7597	NPC474560
Intermediate Similarity	0.7597	NPC52475
Intermediate Similarity	0.7591	NPC321133
Intermediate Similarity	0.7591	NPC289330
Intermediate Similarity	0.7591	NPC344161
Intermediate Similarity	0.7591	NPC471308
Intermediate Similarity	0.7591	NPC17388
Intermediate Similarity	0.7591	NPC53596
Intermediate Similarity	0.7591	NPC160120
Intermediate Similarity	0.7586	NPC177712
Intermediate Similarity	0.7586	NPC24913
Intermediate Similarity	0.7582	NPC211296
Intermediate Similarity	0.7582	NPC114659
Intermediate Similarity	0.7582	NPC139699
Intermediate Similarity	0.7571	NPC95733
Intermediate Similarity	0.7571	NPC62101
Intermediate Similarity	0.7569	NPC214869
Intermediate Similarity	0.7569	NPC284232
Intermediate Similarity	0.7569	NPC476345
Intermediate Similarity	0.7554	NPC152946
Intermediate Similarity	0.7552	NPC195749
Intermediate Similarity	0.7552	NPC35961
Intermediate Similarity	0.7552	NPC52029
Intermediate Similarity	0.755	NPC471667
Intermediate Similarity	0.755	NPC217635
Intermediate Similarity	0.755	NPC79429
Intermediate Similarity	0.7548	NPC18614
Intermediate Similarity	0.7535	NPC158737
Intermediate Similarity	0.7535	NPC186898
Intermediate Similarity	0.7534	NPC473107
Intermediate Similarity	0.7532	NPC265473
Intermediate Similarity	0.7532	NPC276665
Intermediate Similarity	0.7518	NPC76119
Intermediate Similarity	0.7518	NPC4286
Intermediate Similarity	0.7517	NPC97316
Intermediate Similarity	0.7516	NPC475959
Intermediate Similarity	0.75	NPC43508
Intermediate Similarity	0.75	NPC181079
Intermediate Similarity	0.75	NPC134764
Intermediate Similarity	0.75	NPC173308
Intermediate Similarity	0.75	NPC476301
Intermediate Similarity	0.75	NPC249788
Intermediate Similarity	0.75	NPC474051
Intermediate Similarity	0.75	NPC171550
Intermediate Similarity	0.7483	NPC155838
Intermediate Similarity	0.7483	NPC184938
Intermediate Similarity	0.7483	NPC101624
Intermediate Similarity	0.7482	NPC301641
Intermediate Similarity	0.7482	NPC80241
Intermediate Similarity	0.7468	NPC206736
Intermediate Similarity	0.7468	NPC77359
Intermediate Similarity	0.7468	NPC195766
Intermediate Similarity	0.7467	NPC472711
Intermediate Similarity	0.7466	NPC473463
Intermediate Similarity	0.7466	NPC169973
Intermediate Similarity	0.7466	NPC282477
Intermediate Similarity	0.7466	NPC284855
Intermediate Similarity	0.7465	NPC40352
Intermediate Similarity	0.7465	NPC274356
Intermediate Similarity	0.7465	NPC213711
Intermediate Similarity	0.7463	NPC35344
Intermediate Similarity	0.7463	NPC141003
Intermediate Similarity	0.745	NPC156376
Intermediate Similarity	0.7448	NPC475067
Intermediate Similarity	0.7448	NPC471953
Intermediate Similarity	0.7445	NPC474040
Intermediate Similarity	0.7442	NPC241224
Intermediate Similarity	0.7436	NPC275027
Intermediate Similarity	0.7434	NPC164183
Intermediate Similarity	0.7434	NPC5462
Intermediate Similarity	0.7432	NPC312770
Intermediate Similarity	0.7432	NPC204848
Intermediate Similarity	0.7432	NPC52277
Intermediate Similarity	0.7432	NPC177035
Intermediate Similarity	0.7432	NPC14600
Intermediate Similarity	0.7432	NPC254610
Intermediate Similarity	0.7432	NPC199459
Intermediate Similarity	0.7432	NPC160607
Intermediate Similarity	0.7432	NPC92932
Intermediate Similarity	0.7432	NPC41473
Intermediate Similarity	0.7429	NPC476142
Intermediate Similarity	0.7429	NPC30462
Intermediate Similarity	0.7426	NPC312105
Intermediate Similarity	0.7424	NPC474272
Intermediate Similarity	0.7419	NPC44452
Intermediate Similarity	0.7417	NPC246947
Intermediate Similarity	0.7415	NPC476411
Intermediate Similarity	0.7415	NPC187194
Intermediate Similarity	0.7413	NPC186889
Intermediate Similarity	0.741	NPC129176
Intermediate Similarity	0.7403	NPC193473
Intermediate Similarity	0.7403	NPC213074
Intermediate Similarity	0.7403	NPC470935
Intermediate Similarity	0.7403	NPC471032
Intermediate Similarity	0.7403	NPC224674
Intermediate Similarity	0.7403	NPC31325
Intermediate Similarity	0.7403	NPC114505
Intermediate Similarity	0.7403	NPC15956
Intermediate Similarity	0.7403	NPC275284
Intermediate Similarity	0.7397	NPC321086
Intermediate Similarity	0.7397	NPC325568
Intermediate Similarity	0.7394	NPC228771
Intermediate Similarity	0.7394	NPC9067
Intermediate Similarity	0.7394	NPC266705
Intermediate Similarity	0.7394	NPC29008
Intermediate Similarity	0.7394	NPC29477
Intermediate Similarity	0.7391	NPC20230
Intermediate Similarity	0.7391	NPC38181
Intermediate Similarity	0.7389	NPC18249
Intermediate Similarity	0.7389	NPC197741
Intermediate Similarity	0.7389	NPC140915
Intermediate Similarity	0.7389	NPC305700
Intermediate Similarity	0.7389	NPC474442
Intermediate Similarity	0.7389	NPC10221
Intermediate Similarity	0.7389	NPC187028
Intermediate Similarity	0.7383	NPC299583
Intermediate Similarity	0.7383	NPC196420
Intermediate Similarity	0.7383	NPC185908
Intermediate Similarity	0.7379	NPC473048
Intermediate Similarity	0.7368	NPC278961
Intermediate Similarity	0.7368	NPC113680
Intermediate Similarity	0.7368	NPC470950
Intermediate Similarity	0.7368	NPC477898
Intermediate Similarity	0.7368	NPC473044
Intermediate Similarity	0.7368	NPC185307
Intermediate Similarity	0.7365	NPC474139
Intermediate Similarity	0.7361	NPC277458
Intermediate Similarity	0.7361	NPC57119
Intermediate Similarity	0.7361	NPC38664
Intermediate Similarity	0.7361	NPC226862
Intermediate Similarity	0.7361	NPC158471
Intermediate Similarity	0.7361	NPC307050
Intermediate Similarity	0.7361	NPC165128
Intermediate Similarity	0.7361	NPC53986
Intermediate Similarity	0.7361	NPC469977
Intermediate Similarity	0.7355	NPC270751
Intermediate Similarity	0.7355	NPC95990
Intermediate Similarity	0.7353	NPC283169
Intermediate Similarity	0.7353	NPC47194
Intermediate Similarity	0.7351	NPC472792
Intermediate Similarity	0.7351	NPC5155
Intermediate Similarity	0.7351	NPC472791
Intermediate Similarity	0.7351	NPC471908
Intermediate Similarity	0.7348	NPC201959
Intermediate Similarity	0.7348	NPC75440
Intermediate Similarity	0.7347	NPC138940
Intermediate Similarity	0.7347	NPC218530
Intermediate Similarity	0.7347	NPC196937

Drug Structure

NPD4108 OpenBabel08211704332D 26 28 0 0 1 0 0 0 0 0999 V2000 4.3301 -0.5000 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 -3.5000 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 -3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -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 -3.4641 -0.0000 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 2.5981 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 0.0000 -2.0000 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 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 3 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 -2.0000 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 0.8660 -0.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 23 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 5 15 1 0 0 0 0 6 18 2 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 17 2 0 0 0 0 9 19 2 0 0 0 0 10 21 1 0 0 0 0 11 15 2 0 0 0 0 11 17 1 0 0 0 0 12 16 1 0 0 0 0 12 24 1 0 0 0 0 13 16 1 0 0 0 0 13 25 1 0 0 0 0 14 21 2 3 0 0 0 14 22 1 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 22 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB001411
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	343.18
ALogP	-1.371
MLogP	3.11
XLogP	4.367
HDA	4
HBD	1
Rotatable Bonds	9
TPSA	60.28
RO5 Violation	0