Drug Information

Drug ID:  NPD6849
Drug Name:  MK-0773
Molecular Formula:  C27H34FN5O2
Canonical SMILES:  OC(=NCc1nc2c([nH]1)nccc2)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[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+/m0/s1
Standard InCHIKey:  GBEUKTWTUSPHEE-JWJWXJQQSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD6849

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.


  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

External Identifiers

TTD   DIB008904
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