NPASS drugs

Drug Information

Drug ID:	NPD3536
Drug Name:	KUL-7211
Molecular Formula:	C19H23NO5
Canonical SMILES:	OC(=O)COc1ccc(cc1)CCN[C@H]([C@@H](c1ccc(cc1)O)O)C
Standard InCHI:	InChI=1S/C19H23NO5/c1-13(19(24)15-4-6-16(21)7-5-15)20-11-10-14-2-8-17(9-3-14)25-12-18(22)23/h2-9,13,19-21,24H,10-12H2,1H3,(H,22,23)/t13-,19-/m0/s1
Standard InCHIKey:	KKXPBQQLKHBRDA-DJJJIMSYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3536

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	103
0.1-0.2	666
0.2-0.3	2636
0.3-0.4	8634
0.4-0.5	4519
0.5-0.6	6803
0.6-0.7	7152
0.7-0.8	367
0.8-0.85	9
0.85-0.9	1
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
High Similarity	0.8621	NPC204546
Intermediate Similarity	0.8417	NPC320242
Intermediate Similarity	0.8194	NPC247018
Intermediate Similarity	0.8194	NPC307123
Intermediate Similarity	0.8194	NPC97870
Intermediate Similarity	0.8156	NPC136112
Intermediate Similarity	0.8156	NPC141739
Intermediate Similarity	0.8041	NPC318591
Intermediate Similarity	0.8041	NPC231163
Intermediate Similarity	0.8026	NPC313414
Intermediate Similarity	0.7974	NPC132771
Intermediate Similarity	0.7937	NPC158900
Intermediate Similarity	0.7792	NPC17760
Intermediate Similarity	0.7762	NPC328267
Intermediate Similarity	0.7754	NPC10286
Intermediate Similarity	0.7754	NPC213
Intermediate Similarity	0.7748	NPC259800
Intermediate Similarity	0.7748	NPC318984
Intermediate Similarity	0.7748	NPC282087
Intermediate Similarity	0.7748	NPC328137
Intermediate Similarity	0.7748	NPC318028
Intermediate Similarity	0.7748	NPC317741
Intermediate Similarity	0.7748	NPC241086
Intermediate Similarity	0.7736	NPC56635
Intermediate Similarity	0.7708	NPC95733
Intermediate Similarity	0.7708	NPC62101
Intermediate Similarity	0.7703	NPC470392
Intermediate Similarity	0.7682	NPC41473
Intermediate Similarity	0.7682	NPC14600
Intermediate Similarity	0.7682	NPC160607
Intermediate Similarity	0.7682	NPC204848
Intermediate Similarity	0.7682	NPC312770
Intermediate Similarity	0.7655	NPC29477
Intermediate Similarity	0.764	NPC37205
Intermediate Similarity	0.764	NPC160931
Intermediate Similarity	0.7639	NPC307020
Intermediate Similarity	0.7635	NPC329595
Intermediate Similarity	0.7635	NPC326599
Intermediate Similarity	0.7632	NPC197239
Intermediate Similarity	0.7632	NPC326860
Intermediate Similarity	0.7625	NPC212699
Intermediate Similarity	0.7625	NPC207675
Intermediate Similarity	0.7609	NPC26524
Intermediate Similarity	0.76	NPC470441
Intermediate Similarity	0.7582	NPC212850
Intermediate Similarity	0.7582	NPC189724
Intermediate Similarity	0.7582	NPC83289
Intermediate Similarity	0.7561	NPC469479
Intermediate Similarity	0.7548	NPC63628
Intermediate Similarity	0.7548	NPC178466
Intermediate Similarity	0.7532	NPC66518
Intermediate Similarity	0.7517	NPC45191
Intermediate Similarity	0.7517	NPC211218
Intermediate Similarity	0.7516	NPC140915
Intermediate Similarity	0.7516	NPC197741
Intermediate Similarity	0.7516	NPC305700
Intermediate Similarity	0.7516	NPC299583
Intermediate Similarity	0.7516	NPC18249
Intermediate Similarity	0.7516	NPC245974
Intermediate Similarity	0.7516	NPC10221
Intermediate Similarity	0.7516	NPC187028
Intermediate Similarity	0.75	NPC97004
Intermediate Similarity	0.75	NPC136951
Intermediate Similarity	0.75	NPC161155
Intermediate Similarity	0.7483	NPC263835
Intermediate Similarity	0.7483	NPC218323
Intermediate Similarity	0.7468	NPC115144
Intermediate Similarity	0.7468	NPC277857
Intermediate Similarity	0.7466	NPC114901
Intermediate Similarity	0.7466	NPC293701
Intermediate Similarity	0.7466	NPC48990
Intermediate Similarity	0.7453	NPC206372
Intermediate Similarity	0.7453	NPC203424
Intermediate Similarity	0.7452	NPC97282
Intermediate Similarity	0.7431	NPC318357
Intermediate Similarity	0.7429	NPC235250
Intermediate Similarity	0.7425	NPC329717
Intermediate Similarity	0.7425	NPC196091
Intermediate Similarity	0.7421	NPC471032
Intermediate Similarity	0.7421	NPC470935
Intermediate Similarity	0.7415	NPC194519
Intermediate Similarity	0.7403	NPC126206
Intermediate Similarity	0.7391	NPC76213
Intermediate Similarity	0.7391	NPC277669
Intermediate Similarity	0.7389	NPC247298
Intermediate Similarity	0.7375	NPC207824
Intermediate Similarity	0.7375	NPC182119
Intermediate Similarity	0.7375	NPC60538
Intermediate Similarity	0.7365	NPC236347
Intermediate Similarity	0.7365	NPC323775
Intermediate Similarity	0.7365	NPC58607
Intermediate Similarity	0.7365	NPC178284
Intermediate Similarity	0.7365	NPC469505
Intermediate Similarity	0.7365	NPC191037
Intermediate Similarity	0.7355	NPC168861
Intermediate Similarity	0.7347	NPC109822
Intermediate Similarity	0.7347	NPC94276
Intermediate Similarity	0.7343	NPC101503
Intermediate Similarity	0.7338	NPC471719
Intermediate Similarity	0.7338	NPC193528
Intermediate Similarity	0.7338	NPC471664
Intermediate Similarity	0.7338	NPC471665
Intermediate Similarity	0.7329	NPC71090
Intermediate Similarity	0.732	NPC135127
Intermediate Similarity	0.7319	NPC145638
Intermediate Similarity	0.7319	NPC290566
Intermediate Similarity	0.7315	NPC41706
Intermediate Similarity	0.7315	NPC292056
Intermediate Similarity	0.7315	NPC163332
Intermediate Similarity	0.7315	NPC183181
Intermediate Similarity	0.7315	NPC118787
Intermediate Similarity	0.7315	NPC147821
Intermediate Similarity	0.7315	NPC319625
Intermediate Similarity	0.7315	NPC111247
Intermediate Similarity	0.7308	NPC289690
Intermediate Similarity	0.7308	NPC288452
Intermediate Similarity	0.7301	NPC233926
Intermediate Similarity	0.7301	NPC2295
Intermediate Similarity	0.7301	NPC477564
Intermediate Similarity	0.7292	NPC43275
Intermediate Similarity	0.7285	NPC114102
Intermediate Similarity	0.7285	NPC326966
Intermediate Similarity	0.7279	NPC279379
Intermediate Similarity	0.7279	NPC140359
Intermediate Similarity	0.7279	NPC13020
Intermediate Similarity	0.7267	NPC139699
Intermediate Similarity	0.7267	NPC110313
Intermediate Similarity	0.7267	NPC325651
Intermediate Similarity	0.7267	NPC114659
Intermediate Similarity	0.726	NPC474862
Intermediate Similarity	0.7254	NPC296526
Intermediate Similarity	0.7248	NPC120225
Intermediate Similarity	0.7248	NPC213552
Intermediate Similarity	0.7246	NPC97811
Intermediate Similarity	0.7244	NPC469360
Intermediate Similarity	0.7241	NPC321133
Intermediate Similarity	0.7237	NPC471953
Intermediate Similarity	0.7237	NPC214869
Intermediate Similarity	0.7237	NPC208757
Intermediate Similarity	0.7233	NPC160378
Intermediate Similarity	0.7226	NPC166180
Intermediate Similarity	0.7222	NPC47672
Intermediate Similarity	0.7219	NPC86030
Intermediate Similarity	0.7219	NPC195749
Intermediate Similarity	0.7219	NPC241354
Intermediate Similarity	0.7219	NPC52029
Intermediate Similarity	0.7219	NPC35961
Intermediate Similarity	0.7219	NPC151030
Intermediate Similarity	0.7219	NPC269383
Intermediate Similarity	0.7219	NPC5851
Intermediate Similarity	0.7211	NPC298486
Intermediate Similarity	0.7208	NPC249791
Intermediate Similarity	0.7208	NPC119060
Intermediate Similarity	0.7208	NPC476387
Intermediate Similarity	0.7208	NPC237594
Intermediate Similarity	0.7208	NPC237227
Intermediate Similarity	0.7208	NPC67247
Intermediate Similarity	0.7208	NPC309744
Intermediate Similarity	0.7208	NPC6570
Intermediate Similarity	0.7202	NPC124433
Intermediate Similarity	0.7202	NPC293871
Intermediate Similarity	0.72	NPC473993
Intermediate Similarity	0.72	NPC251571
Intermediate Similarity	0.7192	NPC83279
Intermediate Similarity	0.7184	NPC329816
Intermediate Similarity	0.7181	NPC289459
Intermediate Similarity	0.7179	NPC36434
Intermediate Similarity	0.7179	NPC197921
Intermediate Similarity	0.7179	NPC124149
Intermediate Similarity	0.7172	NPC163036
Intermediate Similarity	0.7171	NPC472338
Intermediate Similarity	0.717	NPC294249
Intermediate Similarity	0.7168	NPC329969
Intermediate Similarity	0.7162	NPC471693
Intermediate Similarity	0.716	NPC35345
Intermediate Similarity	0.7159	NPC315542
Intermediate Similarity	0.7159	NPC299806
Intermediate Similarity	0.7159	NPC235194
Intermediate Similarity	0.7153	NPC137096
Intermediate Similarity	0.7152	NPC155838
Intermediate Similarity	0.7152	NPC219923
Intermediate Similarity	0.7152	NPC87224
Intermediate Similarity	0.7152	NPC72529
Intermediate Similarity	0.7152	NPC222572
Intermediate Similarity	0.7151	NPC475215
Intermediate Similarity	0.7151	NPC108434
Intermediate Similarity	0.7143	NPC231251
Intermediate Similarity	0.7143	NPC25067
Intermediate Similarity	0.7143	NPC32154
Intermediate Similarity	0.7143	NPC88868
Intermediate Similarity	0.7143	NPC63345
Intermediate Similarity	0.7143	NPC127389
Intermediate Similarity	0.7143	NPC290451
Intermediate Similarity	0.7143	NPC46844
Intermediate Similarity	0.7134	NPC91953
Intermediate Similarity	0.7134	NPC298821
Intermediate Similarity	0.7133	NPC51345
Intermediate Similarity	0.7133	NPC322366
Intermediate Similarity	0.7126	NPC329640
Intermediate Similarity	0.7126	NPC241704

Drug Structure

NPD3536 OpenBabel08211703112D 29 30 0 0 1 0 0 0 0 0999 V2000 -4.3301 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 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 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 -7.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 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 0.0000 -1.0000 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 -3.4641 -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 -4.3301 0.5000 0.0000 C 0 0 1 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 -6.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 1.5000 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 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 O 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 0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 8 1 0 0 0 0 2 14 2 0 0 0 0 3 9 2 0 0 0 0 3 14 1 0 0 0 0 4 6 1 0 0 0 0 4 15 2 0 0 0 0 5 7 2 0 0 0 0 5 15 1 0 0 0 0 6 16 2 0 0 0 0 7 16 1 0 0 0 0 8 17 2 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 20 1 0 0 0 0 12 18 1 0 0 0 0 12 25 1 0 0 0 0 13 1 1 6 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 15 19 1 0 0 0 0 16 21 1 0 0 0 0 17 25 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 24 1 6 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 23 28 1 0 0 0 0 24 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB015997
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	345.16
ALogP	-1.719
MLogP	2.89
XLogP	2.495
HDA	4
HBD	4
Rotatable Bonds	13
TPSA	99.02
RO5 Violation	0