NPASS drugs

Drug Information

Drug ID:	NPD4918
Drug Name:	L-670596
Molecular Formula:	C22H21F2NO4S
Canonical SMILES:	OC(=O)CC1CCCc2c1n(Cc1ccc(cc1)S(=O)(=O)C)c1c2cc(cc1F)F
Standard InCHI:	InChI=1S/C22H21F2NO4S/c1-30(28,29)16-7-5-13(6-8-16)12-25-21-14(9-20(26)27)3-2-4-17(21)18-10-15(23)11-19(24)22(18)25/h5-8,10-11,14H,2-4,9,12H2,1H3,(H,26,27)
Standard InCHIKey:	GMJWAIMJHBTYPD-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4918

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	220
0.1-0.2	1303
0.2-0.3	7713
0.3-0.4	15992
0.4-0.5	3000
0.5-0.6	1916
0.6-0.7	730
0.7-0.8	16
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	0.75	NPC272483
Intermediate Similarity	0.7462	NPC102008
Intermediate Similarity	0.7447	NPC213468
Intermediate Similarity	0.738	NPC469938
Intermediate Similarity	0.7358	NPC472323
Intermediate Similarity	0.7292	NPC472119
Intermediate Similarity	0.7225	NPC15840
Intermediate Similarity	0.7143	NPC477976
Intermediate Similarity	0.712	NPC474791
Intermediate Similarity	0.7081	NPC31385
Intermediate Similarity	0.7081	NPC110602
Intermediate Similarity	0.7081	NPC75726
Intermediate Similarity	0.7074	NPC78020
Intermediate Similarity	0.7062	NPC143533
Intermediate Similarity	0.7041	NPC478077
Intermediate Similarity	0.701	NPC113626
Remote Similarity	0.6995	NPC200743
Remote Similarity	0.6979	NPC267885
Remote Similarity	0.697	NPC321708
Remote Similarity	0.697	NPC175474
Remote Similarity	0.6954	NPC235684
Remote Similarity	0.6943	NPC111275
Remote Similarity	0.6943	NPC248454
Remote Similarity	0.6943	NPC64436
Remote Similarity	0.6935	NPC329858
Remote Similarity	0.6927	NPC149155
Remote Similarity	0.6927	NPC110500
Remote Similarity	0.6927	NPC203468
Remote Similarity	0.6911	NPC126492
Remote Similarity	0.6907	NPC55772
Remote Similarity	0.6907	NPC126709
Remote Similarity	0.6907	NPC248041
Remote Similarity	0.6907	NPC283219
Remote Similarity	0.6907	NPC248462
Remote Similarity	0.6907	NPC219336
Remote Similarity	0.69	NPC472097
Remote Similarity	0.6881	NPC57994
Remote Similarity	0.6881	NPC181502
Remote Similarity	0.6881	NPC289299
Remote Similarity	0.6881	NPC85066
Remote Similarity	0.6878	NPC81654
Remote Similarity	0.6878	NPC249150
Remote Similarity	0.6878	NPC195461
Remote Similarity	0.6878	NPC313985
Remote Similarity	0.6878	NPC79129
Remote Similarity	0.6878	NPC49196
Remote Similarity	0.6869	NPC99428
Remote Similarity	0.6869	NPC62749
Remote Similarity	0.6863	NPC50503
Remote Similarity	0.6856	NPC183662
Remote Similarity	0.6856	NPC145885
Remote Similarity	0.6856	NPC234987
Remote Similarity	0.6856	NPC217372
Remote Similarity	0.6856	NPC84827
Remote Similarity	0.6856	NPC15573
Remote Similarity	0.6856	NPC14113
Remote Similarity	0.6853	NPC258480
Remote Similarity	0.685	NPC314333
Remote Similarity	0.6818	NPC79062
Remote Similarity	0.6818	NPC472107
Remote Similarity	0.6816	NPC473763
Remote Similarity	0.6816	NPC117244
Remote Similarity	0.6812	NPC476874
Remote Similarity	0.6802	NPC159125
Remote Similarity	0.6802	NPC163055
Remote Similarity	0.68	NPC255909
Remote Similarity	0.6784	NPC94752
Remote Similarity	0.6784	NPC66210
Remote Similarity	0.678	NPC52557
Remote Similarity	0.678	NPC149708
Remote Similarity	0.678	NPC474916
Remote Similarity	0.6774	NPC207726
Remote Similarity	0.6772	NPC194881
Remote Similarity	0.6765	NPC245916
Remote Similarity	0.6765	NPC11445
Remote Similarity	0.6765	NPC472116
Remote Similarity	0.6762	NPC323927
Remote Similarity	0.6737	NPC194640
Remote Similarity	0.6737	NPC21174
Remote Similarity	0.6737	NPC271797
Remote Similarity	0.6732	NPC227582
Remote Similarity	0.6719	NPC63751
Remote Similarity	0.6719	NPC201700
Remote Similarity	0.6718	NPC472122
Remote Similarity	0.6718	NPC24594
Remote Similarity	0.6717	NPC472104
Remote Similarity	0.6716	NPC195239
Remote Similarity	0.6716	NPC294693
Remote Similarity	0.6716	NPC102338
Remote Similarity	0.6716	NPC63199
Remote Similarity	0.6716	NPC196251
Remote Similarity	0.6716	NPC111602
Remote Similarity	0.6716	NPC157828
Remote Similarity	0.6702	NPC129721
Remote Similarity	0.6701	NPC469896
Remote Similarity	0.67	NPC315555
Remote Similarity	0.6684	NPC326575
Remote Similarity	0.6684	NPC91895
Remote Similarity	0.6683	NPC228835
Remote Similarity	0.6682	NPC75634
Remote Similarity	0.6667	NPC160105
Remote Similarity	0.6667	NPC293917
Remote Similarity	0.6667	NPC71037
Remote Similarity	0.6667	NPC67056
Remote Similarity	0.6667	NPC234999
Remote Similarity	0.6667	NPC49954
Remote Similarity	0.6667	NPC474561
Remote Similarity	0.6651	NPC162730
Remote Similarity	0.665	NPC133261
Remote Similarity	0.6649	NPC6982
Remote Similarity	0.6649	NPC285469
Remote Similarity	0.6635	NPC252338
Remote Similarity	0.6633	NPC84347
Remote Similarity	0.6632	NPC81229
Remote Similarity	0.6632	NPC255229
Remote Similarity	0.6631	NPC469760
Remote Similarity	0.6631	NPC469763
Remote Similarity	0.6631	NPC259644
Remote Similarity	0.6631	NPC469786
Remote Similarity	0.6631	NPC469765
Remote Similarity	0.6631	NPC25008
Remote Similarity	0.6631	NPC73952
Remote Similarity	0.662	NPC478158
Remote Similarity	0.662	NPC478157
Remote Similarity	0.6618	NPC55493
Remote Similarity	0.6618	NPC472292
Remote Similarity	0.6616	NPC472105
Remote Similarity	0.6616	NPC91179
Remote Similarity	0.6616	NPC300688
Remote Similarity	0.6616	NPC187827
Remote Similarity	0.6606	NPC281049
Remote Similarity	0.6605	NPC475778
Remote Similarity	0.6604	NPC477065
Remote Similarity	0.6602	NPC472293
Remote Similarity	0.6601	NPC206967
Remote Similarity	0.6599	NPC151939
Remote Similarity	0.6597	NPC16667
Remote Similarity	0.6596	NPC211572
Remote Similarity	0.6596	NPC80597
Remote Similarity	0.6596	NPC75540
Remote Similarity	0.6596	NPC212376
Remote Similarity	0.6596	NPC70922
Remote Similarity	0.6588	NPC473376
Remote Similarity	0.6587	NPC241024
Remote Similarity	0.6585	NPC472295
Remote Similarity	0.6585	NPC472210
Remote Similarity	0.6585	NPC269886
Remote Similarity	0.6585	NPC247735
Remote Similarity	0.6585	NPC81802
Remote Similarity	0.6584	NPC278434
Remote Similarity	0.6582	NPC329688
Remote Similarity	0.6582	NPC189812
Remote Similarity	0.658	NPC56233
Remote Similarity	0.6575	NPC104483
Remote Similarity	0.6571	NPC193761
Remote Similarity	0.6571	NPC57398
Remote Similarity	0.6571	NPC474116
Remote Similarity	0.657	NPC262898
Remote Similarity	0.6567	NPC282103
Remote Similarity	0.6564	NPC158129
Remote Similarity	0.6557	NPC18661
Remote Similarity	0.6553	NPC19692
Remote Similarity	0.6553	NPC220151
Remote Similarity	0.6552	NPC183805
Remote Similarity	0.6552	NPC213629
Remote Similarity	0.655	NPC472110
Remote Similarity	0.655	NPC472109
Remote Similarity	0.655	NPC243058
Remote Similarity	0.6546	NPC317430
Remote Similarity	0.6546	NPC154293
Remote Similarity	0.6533	NPC271792
Remote Similarity	0.6531	NPC314603
Remote Similarity	0.6531	NPC472123
Remote Similarity	0.653	NPC477714
Remote Similarity	0.6528	NPC477975
Remote Similarity	0.6528	NPC470508
Remote Similarity	0.6526	NPC469762
Remote Similarity	0.6526	NPC316910
Remote Similarity	0.6524	NPC471944
Remote Similarity	0.6522	NPC179701
Remote Similarity	0.652	NPC472112
Remote Similarity	0.6517	NPC470003
Remote Similarity	0.6517	NPC472294
Remote Similarity	0.6517	NPC165495
Remote Similarity	0.6515	NPC59269
Remote Similarity	0.6514	NPC469928
Remote Similarity	0.651	NPC282231
Remote Similarity	0.6507	NPC472296
Remote Similarity	0.6507	NPC74413
Remote Similarity	0.6507	NPC472297
Remote Similarity	0.6497	NPC472586
Remote Similarity	0.6495	NPC127677
Remote Similarity	0.6495	NPC258062
Remote Similarity	0.6495	NPC114637
Remote Similarity	0.6493	NPC476073
Remote Similarity	0.6489	NPC216713
Remote Similarity	0.6485	NPC280290
Remote Similarity	0.6485	NPC62510
Remote Similarity	0.6482	NPC11126
Remote Similarity	0.6479	NPC238457

Drug Structure

NPD4918 OpenBabel08211706322D 31 34 0 0 1 0 0 0 0 0999 V2000 0.0000 0.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1449 0.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5860 -0.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7585 1.3391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3754 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3754 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0826 -0.9676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0945 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5907 2.6046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7508 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8505 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6411 -0.1989 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.1496 3.3738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9502 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8131 1.4386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4813 2.4062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9771 1.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7184 -1.6737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2543 0.6694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9225 1.6370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7542 4.2618 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4057 0.9502 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3093 0.7687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4248 -2.5774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6478 -1.4762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9502 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.2836 -2.1823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 14 1 0 0 0 0 4 17 1 0 0 0 0 5 7 1 0 0 0 0 5 13 2 0 0 0 0 6 8 2 0 0 0 0 6 13 1 0 0 0 0 7 16 2 0 0 0 0 8 16 1 0 0 0 0 9 14 1 0 0 0 0 9 20 1 0 0 0 0 10 15 2 0 0 0 0 10 18 1 0 0 0 0 11 15 1 0 0 0 0 11 19 2 0 0 0 0 12 13 1 0 0 0 0 12 25 1 0 0 0 0 14 21 1 0 0 0 0 15 23 1 0 0 0 0 16 30 1 0 0 0 0 17 18 1 0 0 0 0 17 21 2 0 0 0 0 18 22 2 0 0 0 0 19 22 1 0 0 0 0 19 24 1 0 0 0 0 20 26 2 0 0 0 0 20 27 1 0 0 0 0 21 25 1 0 0 0 0 22 25 1 0 0 0 0 27 31 1 0 0 0 0 28 30 2 0 0 0 0 29 30 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB004188
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	433.12
ALogP	0.1802
MLogP	3
XLogP	4.427
HDA	5
HBD	1
Rotatable Bonds	9
TPSA	84.75
RO5 Violation	0