NPASS drugs

Drug Information

Drug ID:	NPD4212
Drug Name:	LY-221068
Molecular Formula:	C20H30N2O2S
Canonical SMILES:	CN(N1CS/C(=Cc2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C)/C1=O)C
Standard InCHI:	InChI=1S/C20H30N2O2S/c1-19(2,3)14-9-13(10-15(17(14)23)20(4,5)6)11-16-18(24)22(12-25-16)21(7)8/h9-11,23H,12H2,1-8H3/b16-11-
Standard InCHIKey:	DNXBQWAKVPAADQ-WJDWOHSUSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4212

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	100
0.1-0.2	1088
0.2-0.3	2798
0.3-0.4	9684
0.4-0.5	6662
0.5-0.6	9515
0.6-0.7	1025
0.7-0.8	18
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	0.7742	NPC470039
Intermediate Similarity	0.75	NPC243677
Intermediate Similarity	0.7417	NPC144682
Intermediate Similarity	0.736	NPC303141
Intermediate Similarity	0.7317	NPC225506
Intermediate Similarity	0.7236	NPC252821
Intermediate Similarity	0.7236	NPC122005
Intermediate Similarity	0.7222	NPC99557
Intermediate Similarity	0.7222	NPC219286
Intermediate Similarity	0.72	NPC470202
Intermediate Similarity	0.719	NPC289769
Intermediate Similarity	0.7132	NPC471954
Intermediate Similarity	0.7132	NPC75272
Intermediate Similarity	0.7099	NPC228988
Intermediate Similarity	0.709	NPC174087
Intermediate Similarity	0.705	NPC171372
Intermediate Similarity	0.7016	NPC77492
Intermediate Similarity	0.7	NPC70436
Remote Similarity	0.6992	NPC8392
Remote Similarity	0.6984	NPC472585
Remote Similarity	0.6977	NPC228737
Remote Similarity	0.696	NPC128723
Remote Similarity	0.6953	NPC138942
Remote Similarity	0.6929	NPC269212
Remote Similarity	0.6929	NPC168829
Remote Similarity	0.6923	NPC279887
Remote Similarity	0.6923	NPC68260
Remote Similarity	0.6917	NPC242136
Remote Similarity	0.6911	NPC27323
Remote Similarity	0.6911	NPC316301
Remote Similarity	0.6911	NPC152415
Remote Similarity	0.6905	NPC211885
Remote Similarity	0.6901	NPC17374
Remote Similarity	0.6889	NPC83718
Remote Similarity	0.6885	NPC306074
Remote Similarity	0.6885	NPC204210
Remote Similarity	0.6875	NPC288411
Remote Similarity	0.687	NPC282855
Remote Similarity	0.687	NPC26013
Remote Similarity	0.6855	NPC222146
Remote Similarity	0.6842	NPC228425
Remote Similarity	0.6835	NPC154696
Remote Similarity	0.6831	NPC218323
Remote Similarity	0.6829	NPC181709
Remote Similarity	0.6825	NPC92730
Remote Similarity	0.6818	NPC208229
Remote Similarity	0.6818	NPC222905
Remote Similarity	0.6818	NPC13482
Remote Similarity	0.6797	NPC135784
Remote Similarity	0.6788	NPC273282
Remote Similarity	0.6788	NPC474890
Remote Similarity	0.6788	NPC161943
Remote Similarity	0.6769	NPC271274
Remote Similarity	0.6767	NPC176279
Remote Similarity	0.6767	NPC139946
Remote Similarity	0.6767	NPC260323
Remote Similarity	0.6763	NPC131868
Remote Similarity	0.6748	NPC155908
Remote Similarity	0.6748	NPC270547
Remote Similarity	0.6746	NPC225464
Remote Similarity	0.6746	NPC201967
Remote Similarity	0.6741	NPC114918
Remote Similarity	0.6738	NPC174991
Remote Similarity	0.6721	NPC177420
Remote Similarity	0.6721	NPC280347
Remote Similarity	0.6721	NPC318325
Remote Similarity	0.6721	NPC123273
Remote Similarity	0.6721	NPC98772
Remote Similarity	0.6721	NPC242240
Remote Similarity	0.672	NPC246679
Remote Similarity	0.672	NPC26244
Remote Similarity	0.6719	NPC51015
Remote Similarity	0.6719	NPC252105
Remote Similarity	0.6718	NPC151477
Remote Similarity	0.6716	NPC250323
Remote Similarity	0.6716	NPC286222
Remote Similarity	0.6716	NPC199462
Remote Similarity	0.6714	NPC251259
Remote Similarity	0.6713	NPC254492
Remote Similarity	0.6693	NPC130193
Remote Similarity	0.6693	NPC299762
Remote Similarity	0.6693	NPC33675
Remote Similarity	0.6692	NPC474149
Remote Similarity	0.6692	NPC141782
Remote Similarity	0.6692	NPC296683
Remote Similarity	0.6692	NPC47284
Remote Similarity	0.6691	NPC192948
Remote Similarity	0.6691	NPC35797
Remote Similarity	0.6667	NPC28784
Remote Similarity	0.6667	NPC262365
Remote Similarity	0.6667	NPC176130
Remote Similarity	0.6667	NPC150712
Remote Similarity	0.6667	NPC72667
Remote Similarity	0.6667	NPC283711
Remote Similarity	0.6667	NPC63698
Remote Similarity	0.6667	NPC108497
Remote Similarity	0.6667	NPC78364
Remote Similarity	0.6667	NPC61885
Remote Similarity	0.6667	NPC69424
Remote Similarity	0.6667	NPC55561
Remote Similarity	0.6667	NPC84672
Remote Similarity	0.6667	NPC296144
Remote Similarity	0.6667	NPC473388
Remote Similarity	0.6643	NPC259703
Remote Similarity	0.6643	NPC32322
Remote Similarity	0.6643	NPC164852
Remote Similarity	0.6643	NPC241001
Remote Similarity	0.6642	NPC38893
Remote Similarity	0.6642	NPC477137
Remote Similarity	0.6642	NPC470355
Remote Similarity	0.6642	NPC308311
Remote Similarity	0.6642	NPC95716
Remote Similarity	0.6642	NPC471936
Remote Similarity	0.6642	NPC471668
Remote Similarity	0.6641	NPC29989
Remote Similarity	0.6641	NPC289381
Remote Similarity	0.6641	NPC477814
Remote Similarity	0.6641	NPC53740
Remote Similarity	0.6641	NPC69332
Remote Similarity	0.6641	NPC21594
Remote Similarity	0.6641	NPC155847
Remote Similarity	0.6641	NPC95178
Remote Similarity	0.6641	NPC310456
Remote Similarity	0.6641	NPC231705
Remote Similarity	0.664	NPC81010
Remote Similarity	0.664	NPC32977
Remote Similarity	0.664	NPC128062
Remote Similarity	0.664	NPC151715
Remote Similarity	0.6639	NPC113460
Remote Similarity	0.6639	NPC25493
Remote Similarity	0.6621	NPC193203
Remote Similarity	0.6621	NPC3009
Remote Similarity	0.6621	NPC229894
Remote Similarity	0.6619	NPC473767
Remote Similarity	0.6618	NPC473931
Remote Similarity	0.6618	NPC474050
Remote Similarity	0.6618	NPC268160
Remote Similarity	0.6618	NPC474114
Remote Similarity	0.6618	NPC195922
Remote Similarity	0.6617	NPC95172
Remote Similarity	0.6617	NPC98392
Remote Similarity	0.6617	NPC258056
Remote Similarity	0.6617	NPC88141
Remote Similarity	0.6613	NPC304541
Remote Similarity	0.6597	NPC476353
Remote Similarity	0.6597	NPC71610
Remote Similarity	0.6596	NPC162935
Remote Similarity	0.6596	NPC249340
Remote Similarity	0.6594	NPC172219
Remote Similarity	0.6594	NPC183154
Remote Similarity	0.6594	NPC304510
Remote Similarity	0.6594	NPC122117
Remote Similarity	0.6594	NPC263754
Remote Similarity	0.6594	NPC477136
Remote Similarity	0.6593	NPC46940
Remote Similarity	0.6591	NPC320439
Remote Similarity	0.6591	NPC142297
Remote Similarity	0.6587	NPC286006
Remote Similarity	0.6585	NPC258219
Remote Similarity	0.6575	NPC171460
Remote Similarity	0.6575	NPC120251
Remote Similarity	0.6575	NPC117899
Remote Similarity	0.6573	NPC265413
Remote Similarity	0.6573	NPC10154
Remote Similarity	0.6569	NPC469719
Remote Similarity	0.6569	NPC147179
Remote Similarity	0.6567	NPC44732
Remote Similarity	0.6567	NPC473809
Remote Similarity	0.6565	NPC117115
Remote Similarity	0.6562	NPC275104
Remote Similarity	0.656	NPC55903
Remote Similarity	0.6558	NPC83790
Remote Similarity	0.6558	NPC128237
Remote Similarity	0.6557	NPC407
Remote Similarity	0.6557	NPC184169
Remote Similarity	0.6557	NPC307235
Remote Similarity	0.6557	NPC23167
Remote Similarity	0.6549	NPC282577
Remote Similarity	0.6549	NPC475192
Remote Similarity	0.6549	NPC121168
Remote Similarity	0.6549	NPC11250
Remote Similarity	0.6549	NPC176208
Remote Similarity	0.6547	NPC154030
Remote Similarity	0.6547	NPC471671
Remote Similarity	0.6544	NPC35344
Remote Similarity	0.6544	NPC141003
Remote Similarity	0.6544	NPC263753
Remote Similarity	0.6541	NPC306295
Remote Similarity	0.6538	NPC178902
Remote Similarity	0.6538	NPC68269
Remote Similarity	0.6535	NPC292730
Remote Similarity	0.6535	NPC132271
Remote Similarity	0.6535	NPC216520
Remote Similarity	0.6535	NPC82664
Remote Similarity	0.6533	NPC236795
Remote Similarity	0.6531	NPC108129
Remote Similarity	0.6525	NPC216216
Remote Similarity	0.6525	NPC86966
Remote Similarity	0.6525	NPC474175
Remote Similarity	0.6525	NPC190971

Drug Structure

NPD4212 OpenBabel08211704332D 26 27 0 0 0 0 0 0 0 0999 V2000 -6.9128 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4128 -0.0296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9128 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6808 -3.0296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1808 -2.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0468 -2.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 1.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5823 -0.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1808 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3147 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4487 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3147 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0468 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1808 -1.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5827 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0468 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9128 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1808 -2.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9945 0.1045 0.0000 N 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 -5.9128 -1.1636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4612 1.7213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 -0.6581 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.9128 -2.1636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 19 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 5 20 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 21 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 13 1 0 0 0 0 10 15 2 0 0 0 0 11 13 1 0 0 0 0 11 16 2 0 0 0 0 12 22 1 0 0 0 0 12 25 1 0 0 0 0 14 17 2 0 0 0 0 14 19 1 0 0 0 0 15 17 1 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 16 25 1 0 0 0 0 17 23 1 0 0 0 0 18 22 1 0 0 0 0 18 24 2 0 0 0 0 21 22 1 0 0 0 0 23 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB010461
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	362.20
ALogP	2.8522
MLogP	3.11
XLogP	4.794
HDA	3
HBD	1
Rotatable Bonds	13
TPSA	69.08
RO5 Violation	0