NPASS drugs

Drug Information

Drug ID:	NPD6850
Drug Name:	Mk-0773
Molecular Formula:	C27H34FN5O2
Canonical SMILES:	OC(=NCc1nc2c([nH]1)nccc2)[C@H]1CCC2[C@]1(C)CCC1C2CCC2[C@]1(C)C=C(F)C(=O)N2C
Standard InCHI:	InChI=1S/C27H34FN5O2/c1-26-11-10-17-15(6-9-21-27(17,2)13-19(28)25(35)33(21)3)16(26)7-8-18(26)24(34)30-14-22-31-20-5-4-12-29-23(20)32-22/h4-5,12-13,15-18,21H,6-11,14H2,1-3H3,(H,30,34)(H,29,31,32)/t15?,16?,17?,18-,21?,26+,27-/m1/s1
Standard InCHIKey:	GBEUKTWTUSPHEE-PAWGCEJPSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6850

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	452
0.1-0.2	2325
0.2-0.3	17316
0.3-0.4	6912
0.4-0.5	1586
0.5-0.6	1531
0.6-0.7	737
0.7-0.8	30
0.8-0.85	1
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	0.8075	NPC54981
Intermediate Similarity	0.7934	NPC71238
Intermediate Similarity	0.7435	NPC69843
Intermediate Similarity	0.7387	NPC153980
Intermediate Similarity	0.7387	NPC6865
Intermediate Similarity	0.7342	NPC72956
Intermediate Similarity	0.7277	NPC282247
Intermediate Similarity	0.7268	NPC317054
Intermediate Similarity	0.7232	NPC471194
Intermediate Similarity	0.7232	NPC471193
Intermediate Similarity	0.7232	NPC471603
Intermediate Similarity	0.7227	NPC473376
Intermediate Similarity	0.7212	NPC16659
Intermediate Similarity	0.7212	NPC471192
Intermediate Similarity	0.7204	NPC94752
Intermediate Similarity	0.7198	NPC476491
Intermediate Similarity	0.7189	NPC265576
Intermediate Similarity	0.7163	NPC265710
Intermediate Similarity	0.7136	NPC213629
Intermediate Similarity	0.7115	NPC240088
Intermediate Similarity	0.7115	NPC473380
Intermediate Similarity	0.7091	NPC469308
Intermediate Similarity	0.7091	NPC300183
Intermediate Similarity	0.704	NPC475288
Intermediate Similarity	0.7035	NPC320968
Intermediate Similarity	0.7028	NPC228835
Intermediate Similarity	0.7018	NPC11445
Intermediate Similarity	0.701	NPC478182
Intermediate Similarity	0.7009	NPC166492
Intermediate Similarity	0.7009	NPC473362
Intermediate Similarity	0.7	NPC477714
Remote Similarity	0.699	NPC201700
Remote Similarity	0.6978	NPC116555
Remote Similarity	0.6974	NPC54744
Remote Similarity	0.6972	NPC195239
Remote Similarity	0.6972	NPC157828
Remote Similarity	0.6961	NPC470203
Remote Similarity	0.6957	NPC194411
Remote Similarity	0.6952	NPC59269
Remote Similarity	0.6948	NPC165495
Remote Similarity	0.6944	NPC95783
Remote Similarity	0.6942	NPC49954
Remote Similarity	0.6942	NPC474561
Remote Similarity	0.6926	NPC473310
Remote Similarity	0.6923	NPC130570
Remote Similarity	0.6919	NPC213468
Remote Similarity	0.6912	NPC470204
Remote Similarity	0.6912	NPC122141
Remote Similarity	0.6908	NPC63751
Remote Similarity	0.6889	NPC471191
Remote Similarity	0.6887	NPC300688
Remote Similarity	0.6883	NPC477715
Remote Similarity	0.6883	NPC267811
Remote Similarity	0.688	NPC155444
Remote Similarity	0.6878	NPC156003
Remote Similarity	0.6878	NPC171317
Remote Similarity	0.6878	NPC478185
Remote Similarity	0.6878	NPC473640
Remote Similarity	0.6872	NPC68354
Remote Similarity	0.6872	NPC151939
Remote Similarity	0.6872	NPC477119
Remote Similarity	0.687	NPC250835
Remote Similarity	0.6863	NPC293487
Remote Similarity	0.686	NPC160105
Remote Similarity	0.6857	NPC37423
Remote Similarity	0.6857	NPC275305
Remote Similarity	0.6852	NPC17059
Remote Similarity	0.6851	NPC64216
Remote Similarity	0.6847	NPC293917
Remote Similarity	0.6847	NPC100321
Remote Similarity	0.6845	NPC478184
Remote Similarity	0.684	NPC147983
Remote Similarity	0.684	NPC11126
Remote Similarity	0.684	NPC177996
Remote Similarity	0.684	NPC215795
Remote Similarity	0.684	NPC176199
Remote Similarity	0.6804	NPC47190
Remote Similarity	0.6804	NPC477167
Remote Similarity	0.6804	NPC473342
Remote Similarity	0.6796	NPC282231
Remote Similarity	0.6791	NPC21429
Remote Similarity	0.6791	NPC472294
Remote Similarity	0.6786	NPC475506
Remote Similarity	0.678	NPC318065
Remote Similarity	0.678	NPC206819
Remote Similarity	0.678	NPC56765
Remote Similarity	0.6779	NPC478183
Remote Similarity	0.6776	NPC295452
Remote Similarity	0.6776	NPC171393
Remote Similarity	0.6769	NPC475422
Remote Similarity	0.6767	NPC470731
Remote Similarity	0.6767	NPC251936
Remote Similarity	0.6766	NPC471506
Remote Similarity	0.6766	NPC474896
Remote Similarity	0.6763	NPC194640
Remote Similarity	0.6759	NPC280290
Remote Similarity	0.6759	NPC15102
Remote Similarity	0.6759	NPC477118
Remote Similarity	0.6756	NPC155143
Remote Similarity	0.6754	NPC87755
Remote Similarity	0.6753	NPC475602
Remote Similarity	0.6749	NPC73952
Remote Similarity	0.6749	NPC469765
Remote Similarity	0.6749	NPC469760
Remote Similarity	0.6749	NPC469763
Remote Similarity	0.6749	NPC469786
Remote Similarity	0.6749	NPC25008
Remote Similarity	0.6749	NPC259644
Remote Similarity	0.6748	NPC279918
Remote Similarity	0.6745	NPC280852
Remote Similarity	0.6744	NPC19679
Remote Similarity	0.6738	NPC238945
Remote Similarity	0.6737	NPC31097
Remote Similarity	0.6736	NPC56109
Remote Similarity	0.6736	NPC191382
Remote Similarity	0.673	NPC314603
Remote Similarity	0.6729	NPC24864
Remote Similarity	0.6728	NPC477120
Remote Similarity	0.6726	NPC477041
Remote Similarity	0.6726	NPC470499
Remote Similarity	0.6726	NPC477044
Remote Similarity	0.6726	NPC317701
Remote Similarity	0.6726	NPC98715
Remote Similarity	0.6723	NPC272174
Remote Similarity	0.6716	NPC211572
Remote Similarity	0.6716	NPC80597
Remote Similarity	0.6716	NPC70922
Remote Similarity	0.6716	NPC75540
Remote Similarity	0.6716	NPC212376
Remote Similarity	0.6715	NPC225018
Remote Similarity	0.6714	NPC32534
Remote Similarity	0.6714	NPC280548
Remote Similarity	0.6711	NPC54420
Remote Similarity	0.671	NPC75634
Remote Similarity	0.671	NPC75726
Remote Similarity	0.671	NPC110602
Remote Similarity	0.671	NPC31385
Remote Similarity	0.6708	NPC477175
Remote Similarity	0.6708	NPC116622
Remote Similarity	0.6708	NPC470730
Remote Similarity	0.6699	NPC300238
Remote Similarity	0.6697	NPC474180
Remote Similarity	0.6697	NPC188821
Remote Similarity	0.6696	NPC477045
Remote Similarity	0.6695	NPC470732
Remote Similarity	0.6682	NPC99939
Remote Similarity	0.6682	NPC229332
Remote Similarity	0.6682	NPC473763
Remote Similarity	0.6682	NPC308931
Remote Similarity	0.6682	NPC117244
Remote Similarity	0.6681	NPC127677
Remote Similarity	0.6681	NPC473757
Remote Similarity	0.6681	NPC258062
Remote Similarity	0.668	NPC475859
Remote Similarity	0.668	NPC475969
Remote Similarity	0.6653	NPC89987
Remote Similarity	0.6653	NPC165743
Remote Similarity	0.6652	NPC162860
Remote Similarity	0.6652	NPC478158
Remote Similarity	0.6652	NPC212213
Remote Similarity	0.6652	NPC271862
Remote Similarity	0.6651	NPC62749
Remote Similarity	0.6651	NPC17273
Remote Similarity	0.6651	NPC141612
Remote Similarity	0.6651	NPC135601
Remote Similarity	0.665	NPC469762
Remote Similarity	0.6639	NPC477176
Remote Similarity	0.6639	NPC470729
Remote Similarity	0.6638	NPC281049
Remote Similarity	0.6638	NPC46225
Remote Similarity	0.6638	NPC225821
Remote Similarity	0.6636	NPC206967
Remote Similarity	0.6635	NPC16667
Remote Similarity	0.6635	NPC91895
Remote Similarity	0.6634	NPC120070
Remote Similarity	0.6625	NPC476492
Remote Similarity	0.6625	NPC6215
Remote Similarity	0.6619	NPC54988
Remote Similarity	0.6619	NPC49217
Remote Similarity	0.6618	NPC41257
Remote Similarity	0.6612	NPC474877
Remote Similarity	0.6612	NPC477177
Remote Similarity	0.6605	NPC12649
Remote Similarity	0.6603	NPC311276
Remote Similarity	0.6602	NPC285469
Remote Similarity	0.6602	NPC469785
Remote Similarity	0.6598	NPC158055
Remote Similarity	0.6593	NPC252338
Remote Similarity	0.6591	NPC65215
Remote Similarity	0.6591	NPC321708
Remote Similarity	0.6591	NPC173028
Remote Similarity	0.659	NPC48938
Remote Similarity	0.6588	NPC63109
Remote Similarity	0.6585	NPC325903
Remote Similarity	0.6583	NPC909
Remote Similarity	0.6583	NPC475338
Remote Similarity	0.6581	NPC478157
Remote Similarity	0.658	NPC107077
Remote Similarity	0.658	NPC223791
Remote Similarity	0.6578	NPC239954

Drug Structure

NPD6850 OpenBabel08211710072D 37 42 0 0 1 0 0 0 0 0999 V2000 -1.7308 -4.9159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7296 -1.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8798 0.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7912 -3.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4892 -4.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8470 -2.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8447 -5.3889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0037 -5.8781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8475 -1.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6988 -2.9381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6994 -3.9181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1357 -2.3610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6979 -0.9790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3580 -5.5241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -2.9395 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0025 -3.9194 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8504 -2.4489 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8515 -5.3886 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6971 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5318 -4.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0009 -0.9795 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.0851 -4.8686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8763 -3.4964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6996 -5.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8481 0.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8510 -4.4086 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8498 -1.4690 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5627 0.5011 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.1783 -2.5651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4268 -5.2221 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0428 -5.0716 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9822 -3.8951 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 -1.9037 -6.8351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8477 1.4900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1341 -3.4061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8350 -7.1370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 33 1 0 0 0 0 4 5 2 0 0 0 0 4 12 1 0 0 0 0 5 20 1 0 0 0 0 6 9 1 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 8 18 1 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 11 26 1 0 0 0 0 12 29 2 0 0 0 0 13 19 2 0 0 0 0 13 27 1 0 0 0 0 14 22 1 0 0 0 0 14 30 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 18 24 1 0 0 0 0 18 26 1 6 0 0 0 19 25 1 0 0 0 0 19 28 1 0 0 0 0 20 23 2 0 0 0 0 20 31 1 0 0 0 0 21 27 1 0 0 0 0 21 33 1 0 0 0 0 22 31 2 0 0 0 0 22 32 1 0 0 0 0 23 29 1 0 0 0 0 23 32 1 0 0 0 0 24 30 2 3 0 0 0 24 34 1 0 0 0 0 25 33 1 0 0 0 0 25 35 2 0 0 0 0 26 1 1 6 0 0 0 27 2 1 6 0 0 0 32 36 1 0 0 0 0 34 37 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	479.27
ALogP	-0.0981
MLogP	3.55
XLogP	4.722
HDA	7
HBD	2
Rotatable Bonds	8
TPSA	94.47
RO5 Violation	0