Drug Information

Drug ID:  NPD8258
Drug Name:  
Molecular Formula:  C40H50N8O6
Canonical SMILES:  COC(=NC(C(=O)N1CCC[C@H]1c1ncc([nH]1)c1ccc(cc1)c1ccc(cc1)c1cnc([nH]1)[C@@H]1CCCN1C(=O)C(C(C)C)N=C(OC)O)C(C)C)O
Standard InCHI:  InChI=1S/C40H50N8O6/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t31-,32-,33?,34?/m0/s1
Standard InCHIKey:  FKRSSPOQAMALKA-URRMOVRVSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD8258

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 0.8458 NPC69843
Intermediate Similarity 0.7793 NPC54981
Intermediate Similarity 0.7696 NPC238945
Intermediate Similarity 0.7696 NPC267811
Intermediate Similarity 0.7653 NPC71238
Intermediate Similarity 0.7606 NPC54420
Intermediate Similarity 0.7594 NPC473376
Intermediate Similarity 0.756 NPC171317
Intermediate Similarity 0.7546 NPC320968
Intermediate Similarity 0.7535 NPC107077
Intermediate Similarity 0.7535 NPC223791
Intermediate Similarity 0.7535 NPC162860
Intermediate Similarity 0.7512 NPC16659
Intermediate Similarity 0.7477 NPC54744
Intermediate Similarity 0.7477 NPC282247
Intermediate Similarity 0.7463 NPC265710
Intermediate Similarity 0.7427 NPC213629
Intermediate Similarity 0.7415 NPC94752
Intermediate Similarity 0.7413 NPC473380
Intermediate Similarity 0.7413 NPC240088
Intermediate Similarity 0.7407 NPC116555
Intermediate Similarity 0.74 NPC317054
Intermediate Similarity 0.7352 NPC75634
Intermediate Similarity 0.7352 NPC477633
Intermediate Similarity 0.7311 NPC473640
Intermediate Similarity 0.7294 NPC478158
Intermediate Similarity 0.729 NPC475506
Intermediate Similarity 0.7277 NPC100321
Intermediate Similarity 0.7261 NPC935
Intermediate Similarity 0.7261 NPC267078
Intermediate Similarity 0.7256 NPC155143
Intermediate Similarity 0.7253 NPC478029
Intermediate Similarity 0.7252 NPC470731
Intermediate Similarity 0.7252 NPC470732
Intermediate Similarity 0.7241 NPC478028
Intermediate Similarity 0.7229 NPC474357
Intermediate Similarity 0.7217 NPC470323
Intermediate Similarity 0.7207 NPC478157
Intermediate Similarity 0.7198 NPC99939
Intermediate Similarity 0.7198 NPC308931
Intermediate Similarity 0.7196 NPC293917
Intermediate Similarity 0.7195 NPC110602
Intermediate Similarity 0.7195 NPC75726
Intermediate Similarity 0.7195 NPC31385
Intermediate Similarity 0.7188 NPC477714
Intermediate Similarity 0.7181 NPC64216
Intermediate Similarity 0.7172 NPC470203
Intermediate Similarity 0.7162 NPC323244
Intermediate Similarity 0.715 NPC228835
Intermediate Similarity 0.7137 NPC155444
Intermediate Similarity 0.7129 NPC17059
Intermediate Similarity 0.7122 NPC11126
Intermediate Similarity 0.7121 NPC470204
Intermediate Similarity 0.707 NPC474389
Intermediate Similarity 0.7067 NPC477715
Intermediate Similarity 0.7064 NPC317701
Intermediate Similarity 0.7056 NPC191382
Intermediate Similarity 0.7056 NPC156003
Intermediate Similarity 0.7056 NPC56109
Intermediate Similarity 0.7051 NPC469308
Intermediate Similarity 0.7039 NPC89987
Intermediate Similarity 0.7039 NPC328924
Intermediate Similarity 0.7024 NPC280852
Intermediate Similarity 0.7014 NPC321708
Intermediate Similarity 0.701 NPC114209
Intermediate Similarity 0.7 NPC19170
Intermediate Similarity 0.7 NPC476527
Remote Similarity 0.6985 NPC135141
Remote Similarity 0.6985 NPC92796
Remote Similarity 0.6963 NPC188821
Remote Similarity 0.6963 NPC474180
Remote Similarity 0.696 NPC281049
Remote Similarity 0.6946 NPC295452
Remote Similarity 0.6946 NPC171393
Remote Similarity 0.6941 NPC193761
Remote Similarity 0.6939 NPC53947
Remote Similarity 0.6935 NPC216643
Remote Similarity 0.6923 NPC475969
Remote Similarity 0.6923 NPC474877
Remote Similarity 0.6923 NPC475859
Remote Similarity 0.6913 NPC327095
Remote Similarity 0.6913 NPC312942
Remote Similarity 0.691 NPC297862
Remote Similarity 0.6907 NPC325976
Remote Similarity 0.6897 NPC49217
Remote Similarity 0.6889 NPC471603
Remote Similarity 0.6889 NPC153980
Remote Similarity 0.6889 NPC6865
Remote Similarity 0.6883 NPC40455
Remote Similarity 0.6883 NPC63109
Remote Similarity 0.688 NPC477175
Remote Similarity 0.688 NPC477176
Remote Similarity 0.688 NPC470729
Remote Similarity 0.688 NPC470730
Remote Similarity 0.6869 NPC476460
Remote Similarity 0.6866 NPC122141
Remote Similarity 0.6864 NPC63279
Remote Similarity 0.6851 NPC477177
Remote Similarity 0.6846 NPC477109
Remote Similarity 0.6846 NPC477107
Remote Similarity 0.6846 NPC477108
Remote Similarity 0.6845 NPC161861
Remote Similarity 0.6844 NPC72956
Remote Similarity 0.6842 NPC91179
Remote Similarity 0.684 NPC253987
Remote Similarity 0.6835 NPC297642
Remote Similarity 0.6827 NPC59269
Remote Similarity 0.6822 NPC165743
Remote Similarity 0.6816 NPC300238
Remote Similarity 0.6814 NPC471194
Remote Similarity 0.6814 NPC471193
Remote Similarity 0.6812 NPC469938
Remote Similarity 0.681 NPC476817
Remote Similarity 0.6805 NPC201831
Remote Similarity 0.6805 NPC17487
Remote Similarity 0.6804 NPC42483
Remote Similarity 0.6802 NPC282531
Remote Similarity 0.6798 NPC317105
Remote Similarity 0.6798 NPC471192
Remote Similarity 0.6797 NPC474896
Remote Similarity 0.6797 NPC473317
Remote Similarity 0.6795 NPC476491
Remote Similarity 0.6792 NPC280290
Remote Similarity 0.6791 NPC473763
Remote Similarity 0.6791 NPC117244
Remote Similarity 0.6791 NPC210123
Remote Similarity 0.6787 NPC476874
Remote Similarity 0.6786 NPC242872
Remote Similarity 0.6786 NPC263117
Remote Similarity 0.6786 NPC288838
Remote Similarity 0.6786 NPC125181
Remote Similarity 0.6784 NPC325903
Remote Similarity 0.6781 NPC125597
Remote Similarity 0.6778 NPC28945
Remote Similarity 0.6777 NPC270834
Remote Similarity 0.6774 NPC294693
Remote Similarity 0.677 NPC477634
Remote Similarity 0.6767 NPC31097
Remote Similarity 0.6763 NPC314603
Remote Similarity 0.6751 NPC201380
Remote Similarity 0.6751 NPC179787
Remote Similarity 0.6742 NPC300183
Remote Similarity 0.6737 NPC326363
Remote Similarity 0.6732 NPC160105
Remote Similarity 0.673 NPC307191
Remote Similarity 0.6728 NPC326422
Remote Similarity 0.6727 NPC201266
Remote Similarity 0.6727 NPC268744
Remote Similarity 0.6727 NPC474318
Remote Similarity 0.6727 NPC220797
Remote Similarity 0.6727 NPC475914
Remote Similarity 0.6727 NPC153123
Remote Similarity 0.6717 NPC321911
Remote Similarity 0.6716 NPC478182
Remote Similarity 0.6714 NPC15102
Remote Similarity 0.6712 NPC174281
Remote Similarity 0.6712 NPC475286
Remote Similarity 0.6701 NPC63545
Remote Similarity 0.6697 NPC166209
Remote Similarity 0.6697 NPC269203
Remote Similarity 0.6697 NPC77241
Remote Similarity 0.6697 NPC13456
Remote Similarity 0.6696 NPC477114
Remote Similarity 0.6696 NPC242923
Remote Similarity 0.6694 NPC314882
Remote Similarity 0.6683 NPC105818
Remote Similarity 0.6683 NPC24678
Remote Similarity 0.6682 NPC314281
Remote Similarity 0.6682 NPC40530
Remote Similarity 0.6682 NPC62749
Remote Similarity 0.6682 NPC235684
Remote Similarity 0.6681 NPC272174
Remote Similarity 0.6681 NPC319232
Remote Similarity 0.6681 NPC474195
Remote Similarity 0.6681 NPC24370
Remote Similarity 0.6667 NPC48117
Remote Similarity 0.6667 NPC165495
Remote Similarity 0.6667 NPC473218
Remote Similarity 0.6667 NPC469811
Remote Similarity 0.6667 NPC476526
Remote Similarity 0.6667 NPC70922
Remote Similarity 0.6667 NPC212376
Remote Similarity 0.6667 NPC80597
Remote Similarity 0.6667 NPC130570
Remote Similarity 0.6667 NPC75540
Remote Similarity 0.6667 NPC329765
Remote Similarity 0.6667 NPC211572
Remote Similarity 0.6667 NPC475736
Remote Similarity 0.6667 NPC470702
Remote Similarity 0.6667 NPC225018
Remote Similarity 0.6653 NPC220852
Remote Similarity 0.6653 NPC478006
Remote Similarity 0.6652 NPC136957
Remote Similarity 0.6652 NPC19696
Remote Similarity 0.6651 NPC191415
Remote Similarity 0.6651 NPC304203
Remote Similarity 0.665 NPC470440
Remote Similarity 0.665 NPC314372
Remote Similarity 0.6639 NPC285343
Remote Similarity 0.6638 NPC474196

Drug Structure

External Identifiers

TTD   DCL001161
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   56843380
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  738.39
ALogP  -1.3654
MLogP  4.32
XLogP  6.91
HDA  14
HBD  4
Rotatable Bonds  23
TPSA  181.62
RO5 Violation  3