NPASS drugs

Drug Information

Drug ID:	NPD7561
Drug Name:
Molecular Formula:	C31H33F3N2O5S
Canonical SMILES:	CCC[C@@]1(CCc2ccccc2)CC(=O)C(=C(O1)O)[C@@H](c1cccc(c1)NS(=O)(=O)c1ccc(cn1)C(F)(F)F)CC
Standard InCHI:	InChI=1S/C31H33F3N2O5S/c1-3-16-30(17-15-21-9-6-5-7-10-21)19-26(37)28(29(38)41-30)25(4-2)22-11-8-12-24(18-22)36-42(39,40)27-14-13-23(20-35-27)31(32,33)34/h5-14,18,20,25,36,38H,3-4,15-17,19H2,1-2H3/t25-,30-/m1/s1
Standard InCHIKey:	NZPXPXAGXYTROM-FYBSXPHGSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7561

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	251
0.1-0.2	1419
0.2-0.3	7827
0.3-0.4	15659
0.4-0.5	3194
0.5-0.6	1847
0.6-0.7	692
0.7-0.8	1
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	0.703	NPC235684
Remote Similarity	0.6908	NPC103230
Remote Similarity	0.69	NPC213468
Remote Similarity	0.6869	NPC477976
Remote Similarity	0.6866	NPC471997
Remote Similarity	0.6842	NPC11445
Remote Similarity	0.6825	NPC74413
Remote Similarity	0.681	NPC227582
Remote Similarity	0.6794	NPC195239
Remote Similarity	0.6794	NPC157828
Remote Similarity	0.6788	NPC469897
Remote Similarity	0.6786	NPC477975
Remote Similarity	0.6745	NPC50997
Remote Similarity	0.6745	NPC160127
Remote Similarity	0.6731	NPC473763
Remote Similarity	0.6731	NPC117244
Remote Similarity	0.673	NPC272483
Remote Similarity	0.6729	NPC260900
Remote Similarity	0.6715	NPC255909
Remote Similarity	0.6714	NPC252338
Remote Similarity	0.6699	NPC47190
Remote Similarity	0.6683	NPC258480
Remote Similarity	0.6683	NPC472112
Remote Similarity	0.6683	NPC157583
Remote Similarity	0.6682	NPC475835
Remote Similarity	0.6667	NPC469938
Remote Similarity	0.6651	NPC476874
Remote Similarity	0.6635	NPC321708
Remote Similarity	0.6635	NPC103119
Remote Similarity	0.6634	NPC267885
Remote Similarity	0.6633	NPC78020
Remote Similarity	0.6633	NPC63751
Remote Similarity	0.6618	NPC94752
Remote Similarity	0.6602	NPC46895
Remote Similarity	0.6602	NPC467063
Remote Similarity	0.6584	NPC110500
Remote Similarity	0.6584	NPC149155
Remote Similarity	0.6584	NPC203468
Remote Similarity	0.6583	NPC160105
Remote Similarity	0.6583	NPC474561
Remote Similarity	0.6583	NPC49954
Remote Similarity	0.6577	NPC221100
Remote Similarity	0.6577	NPC234078
Remote Similarity	0.6575	NPC258062
Remote Similarity	0.6575	NPC127677
Remote Similarity	0.6569	NPC283219
Remote Similarity	0.6569	NPC248041
Remote Similarity	0.6569	NPC248462
Remote Similarity	0.6569	NPC126709
Remote Similarity	0.6569	NPC55772
Remote Similarity	0.6566	NPC311276
Remote Similarity	0.6562	NPC162812
Remote Similarity	0.656	NPC472064
Remote Similarity	0.656	NPC238457
Remote Similarity	0.6547	NPC474412
Remote Similarity	0.6546	NPC469765
Remote Similarity	0.6546	NPC469763
Remote Similarity	0.6546	NPC73952
Remote Similarity	0.6546	NPC25008
Remote Similarity	0.6546	NPC469786
Remote Similarity	0.6546	NPC469760
Remote Similarity	0.6546	NPC259644
Remote Similarity	0.6545	NPC271862
Remote Similarity	0.6544	NPC98715
Remote Similarity	0.654	NPC472113
Remote Similarity	0.6538	NPC66210
Remote Similarity	0.6538	NPC62749
Remote Similarity	0.6533	NPC281049
Remote Similarity	0.6532	NPC318299
Remote Similarity	0.6532	NPC75726
Remote Similarity	0.6532	NPC292517
Remote Similarity	0.6532	NPC31385
Remote Similarity	0.6532	NPC110602
Remote Similarity	0.653	NPC323927
Remote Similarity	0.653	NPC225821
Remote Similarity	0.653	NPC46225
Remote Similarity	0.6522	NPC228835
Remote Similarity	0.652	NPC14113
Remote Similarity	0.652	NPC248454
Remote Similarity	0.652	NPC84827
Remote Similarity	0.652	NPC145885
Remote Similarity	0.6519	NPC471313
Remote Similarity	0.6519	NPC471311
Remote Similarity	0.6514	NPC327592
Remote Similarity	0.6513	NPC80597
Remote Similarity	0.6513	NPC212376
Remote Similarity	0.6513	NPC75540
Remote Similarity	0.6513	NPC70922
Remote Similarity	0.6513	NPC211572
Remote Similarity	0.6502	NPC139763
Remote Similarity	0.6502	NPC317752
Remote Similarity	0.6498	NPC328318
Remote Similarity	0.6498	NPC328596
Remote Similarity	0.6494	NPC191382
Remote Similarity	0.6494	NPC56109
Remote Similarity	0.6484	NPC317373
Remote Similarity	0.6481	NPC195461
Remote Similarity	0.6481	NPC81654
Remote Similarity	0.6481	NPC249150
Remote Similarity	0.6481	NPC313985
Remote Similarity	0.6481	NPC49196
Remote Similarity	0.6481	NPC79129
Remote Similarity	0.6476	NPC175474
Remote Similarity	0.6474	NPC477977
Remote Similarity	0.6473	NPC313640
Remote Similarity	0.6471	NPC478158
Remote Similarity	0.6468	NPC201700
Remote Similarity	0.6468	NPC70949
Remote Similarity	0.6465	NPC102008
Remote Similarity	0.6465	NPC34837
Remote Similarity	0.6457	NPC207020
Remote Similarity	0.6456	NPC15840
Remote Similarity	0.6456	NPC73994
Remote Similarity	0.6456	NPC61011
Remote Similarity	0.6455	NPC474905
Remote Similarity	0.6453	NPC314603
Remote Similarity	0.6447	NPC469762
Remote Similarity	0.6445	NPC95783
Remote Similarity	0.6444	NPC203614
Remote Similarity	0.6444	NPC30570
Remote Similarity	0.6444	NPC204491
Remote Similarity	0.6439	NPC59269
Remote Similarity	0.6439	NPC237188
Remote Similarity	0.6435	NPC81535
Remote Similarity	0.6432	NPC282231
Remote Similarity	0.6429	NPC328798
Remote Similarity	0.6429	NPC472323
Remote Similarity	0.6429	NPC325775
Remote Similarity	0.6425	NPC477974
Remote Similarity	0.6422	NPC193761
Remote Similarity	0.6422	NPC472069
Remote Similarity	0.6422	NPC472062
Remote Similarity	0.6422	NPC472063
Remote Similarity	0.6422	NPC143977
Remote Similarity	0.6419	NPC155444
Remote Similarity	0.6416	NPC469727
Remote Similarity	0.6413	NPC282398
Remote Similarity	0.6411	NPC79062
Remote Similarity	0.6411	NPC280290
Remote Similarity	0.6411	NPC472107
Remote Similarity	0.641	NPC470233
Remote Similarity	0.6409	NPC472065
Remote Similarity	0.6402	NPC202812
Remote Similarity	0.6402	NPC20593
Remote Similarity	0.64	NPC40779
Remote Similarity	0.64	NPC478157
Remote Similarity	0.6398	NPC213629
Remote Similarity	0.6398	NPC111602
Remote Similarity	0.6398	NPC102338
Remote Similarity	0.6398	NPC63199
Remote Similarity	0.6398	NPC196251
Remote Similarity	0.6398	NPC182814
Remote Similarity	0.6396	NPC469785
Remote Similarity	0.6394	NPC163055
Remote Similarity	0.6394	NPC325093
Remote Similarity	0.6394	NPC322043
Remote Similarity	0.6394	NPC327373
Remote Similarity	0.6393	NPC476115
Remote Similarity	0.6391	NPC266192
Remote Similarity	0.6389	NPC52557
Remote Similarity	0.6389	NPC149708
Remote Similarity	0.6389	NPC477041
Remote Similarity	0.6389	NPC50503
Remote Similarity	0.6389	NPC477044
Remote Similarity	0.6385	NPC216550
Remote Similarity	0.6384	NPC87856
Remote Similarity	0.6384	NPC151976
Remote Similarity	0.6383	NPC314102
Remote Similarity	0.6383	NPC251722
Remote Similarity	0.6382	NPC279918
Remote Similarity	0.6381	NPC118084
Remote Similarity	0.6377	NPC300688
Remote Similarity	0.6376	NPC300183
Remote Similarity	0.6372	NPC132211
Remote Similarity	0.6368	NPC234999
Remote Similarity	0.6368	NPC470020
Remote Similarity	0.6364	NPC289086
Remote Similarity	0.6364	NPC129721
Remote Similarity	0.6364	NPC476818
Remote Similarity	0.6364	NPC235885
Remote Similarity	0.6359	NPC475105
Remote Similarity	0.6359	NPC475090
Remote Similarity	0.6359	NPC329896
Remote Similarity	0.6359	NPC111275
Remote Similarity	0.6359	NPC83774
Remote Similarity	0.6359	NPC284775
Remote Similarity	0.6359	NPC64436
Remote Similarity	0.6359	NPC151939
Remote Similarity	0.6356	NPC267965
Remote Similarity	0.6355	NPC194411
Remote Similarity	0.6347	NPC476073
Remote Similarity	0.6346	NPC191415
Remote Similarity	0.6343	NPC106824
Remote Similarity	0.6343	NPC167710
Remote Similarity	0.6338	NPC472097
Remote Similarity	0.6338	NPC127647
Remote Similarity	0.6337	NPC41717
Remote Similarity	0.6336	NPC267926
Remote Similarity	0.6333	NPC318020
Remote Similarity	0.6332	NPC80681

Drug Structure

NPD7561 OpenBabel08211712022D 44 47 0 0 1 0 0 0 0 0999 V2000 8.1390 0.6766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1730 0.4177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0735 3.9089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0650 4.0394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6908 2.9850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6737 3.2461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2996 2.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 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 3.8998 1.5289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4659 1.1248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8912 1.6594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2910 2.3222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.7321 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0000 0.0000 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 4.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 0.8660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 4.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 4.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 0.0000 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 1.5000 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -2.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 16 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 21 2 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 24 2 0 0 0 0 13 14 2 0 0 0 0 13 23 1 0 0 0 0 14 27 1 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 17 30 1 0 0 0 0 18 22 2 0 0 0 0 18 24 1 0 0 0 0 19 26 1 0 0 0 0 19 30 1 0 0 0 0 20 23 2 0 0 0 0 20 35 1 0 0 0 0 22 25 1 0 0 0 0 23 31 1 0 0 0 0 24 36 1 0 0 0 0 25 4 1 6 0 0 0 25 28 1 0 0 0 0 26 28 1 0 0 0 0 26 37 2 0 0 0 0 27 35 2 0 0 0 0 27 42 1 0 0 0 0 28 29 2 0 0 0 0 29 38 1 0 0 0 0 29 41 1 0 0 0 0 30 16 1 6 0 0 0 30 41 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 36 42 1 0 0 0 0 36 43 1 0 0 0 0 38 44 1 0 0 0 0 39 42 2 0 0 0 0 40 42 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001085
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	65027
ChEBI
CAS Number

Drug Properties

Molecular Weight	602.21
ALogP	-0.3719
MLogP	3.66
XLogP	10.281
HDA	7
HBD	2
Rotatable Bonds	18
TPSA	113.97
RO5 Violation	2