Drug Information

Drug ID:  NPD8510
Drug Name:  
Molecular Formula:  C48H66N5O10
Canonical SMILES:  OCCCC1=C(C)/C/2=C/N=c/3cc(OCCOCCOCCOC)c(cc3=N/C=C/3N=C(/C=c/4[n-]/c(=CC1=N2)/c(CC)c4CC)C(=C3C)CCCO)OCCOCCOCCOC
Standard InCHI:  InChI=1S/C48H66N5O10/c1-7-35-36(8-2)40-28-42-38(12-10-14-55)34(4)46(53-42)32-50-44-30-48(63-26-24-61-22-20-59-18-16-57-6)47(62-25-23-60-21-19-58-17-15-56-5)29-43(44)49-31-45-33(3)37(11-9-13-54)41(52-45)27-39(35)51-40/h27-32,54-55H,7-26H2,1-6H3/q-1/b39-27-,40-28-,41-27?,42-28?,45-31-,46-32-,49-31?,49-43+,50-32?,50-44+
Standard InCHIKey:  WUXHULIBBXBTMH-SKZGPEFTSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD8510

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 0.7385 NPC316981
Intermediate Similarity 0.7196 NPC315957
Intermediate Similarity 0.7193 NPC110151
Intermediate Similarity 0.7117 NPC266931
Intermediate Similarity 0.7116 NPC121772
Intermediate Similarity 0.7109 NPC195268
Intermediate Similarity 0.7109 NPC133140
Intermediate Similarity 0.7089 NPC251090
Intermediate Similarity 0.7072 NPC202605
Intermediate Similarity 0.7072 NPC112206
Intermediate Similarity 0.707 NPC476582
Intermediate Similarity 0.707 NPC4071
Intermediate Similarity 0.707 NPC476578
Intermediate Similarity 0.7064 NPC476581
Intermediate Similarity 0.7064 NPC36229
Intermediate Similarity 0.7064 NPC16452
Intermediate Similarity 0.7059 NPC290689
Intermediate Similarity 0.7048 NPC310118
Intermediate Similarity 0.7014 NPC469589
Intermediate Similarity 0.7005 NPC232727
Intermediate Similarity 0.7005 NPC219963
Remote Similarity 0.6995 NPC258773
Remote Similarity 0.6995 NPC226202
Remote Similarity 0.6995 NPC307963
Remote Similarity 0.6991 NPC173080
Remote Similarity 0.6983 NPC469792
Remote Similarity 0.6979 NPC295228
Remote Similarity 0.696 NPC213530
Remote Similarity 0.696 NPC193267
Remote Similarity 0.6959 NPC176538
Remote Similarity 0.6937 NPC174672
Remote Similarity 0.6933 NPC99891
Remote Similarity 0.6927 NPC31930
Remote Similarity 0.6923 NPC313189
Remote Similarity 0.692 NPC296482
Remote Similarity 0.692 NPC53069
Remote Similarity 0.692 NPC202768
Remote Similarity 0.6916 NPC473822
Remote Similarity 0.6912 NPC121658
Remote Similarity 0.6912 NPC14651
Remote Similarity 0.6905 NPC20249
Remote Similarity 0.6898 NPC267928
Remote Similarity 0.6889 NPC162530
Remote Similarity 0.688 NPC201508
Remote Similarity 0.6878 NPC472111
Remote Similarity 0.6872 NPC473513
Remote Similarity 0.6863 NPC476518
Remote Similarity 0.6861 NPC174758
Remote Similarity 0.6854 NPC76748
Remote Similarity 0.6852 NPC13880
Remote Similarity 0.6847 NPC135549
Remote Similarity 0.6844 NPC171409
Remote Similarity 0.6844 NPC96405
Remote Similarity 0.6842 NPC161887
Remote Similarity 0.6842 NPC266551
Remote Similarity 0.6837 NPC84853
Remote Similarity 0.683 NPC167860
Remote Similarity 0.683 NPC123976
Remote Similarity 0.6826 NPC60621
Remote Similarity 0.6822 NPC255800
Remote Similarity 0.6822 NPC96584
Remote Similarity 0.6822 NPC92111
Remote Similarity 0.6816 NPC82548
Remote Similarity 0.6808 NPC296527
Remote Similarity 0.6804 NPC477019
Remote Similarity 0.6804 NPC234197
Remote Similarity 0.6759 NPC279401
Remote Similarity 0.6759 NPC289786
Remote Similarity 0.6759 NPC79293
Remote Similarity 0.6757 NPC118832
Remote Similarity 0.6757 NPC47059
Remote Similarity 0.6757 NPC329708
Remote Similarity 0.6757 NPC274291
Remote Similarity 0.6757 NPC264166
Remote Similarity 0.6757 NPC165349
Remote Similarity 0.6743 NPC77555
Remote Similarity 0.6742 NPC199277
Remote Similarity 0.6742 NPC135887
Remote Similarity 0.674 NPC469592
Remote Similarity 0.674 NPC471080
Remote Similarity 0.6739 NPC308906
Remote Similarity 0.6729 NPC110741
Remote Similarity 0.6729 NPC32771
Remote Similarity 0.6727 NPC19872
Remote Similarity 0.6715 NPC111624
Remote Similarity 0.671 NPC174049
Remote Similarity 0.6708 NPC472434
Remote Similarity 0.67 NPC177404
Remote Similarity 0.6699 NPC283152
Remote Similarity 0.6698 NPC284559
Remote Similarity 0.6696 NPC26679
Remote Similarity 0.6696 NPC469594
Remote Similarity 0.6682 NPC285558
Remote Similarity 0.6682 NPC187558
Remote Similarity 0.6682 NPC118776
Remote Similarity 0.6682 NPC18487
Remote Similarity 0.6682 NPC287437
Remote Similarity 0.6681 NPC5145
Remote Similarity 0.6681 NPC170114
Remote Similarity 0.6681 NPC274982
Remote Similarity 0.6681 NPC11464
Remote Similarity 0.6667 NPC300114
Remote Similarity 0.6667 NPC474188
Remote Similarity 0.6653 NPC314954
Remote Similarity 0.665 NPC285635
Remote Similarity 0.6638 NPC214980
Remote Similarity 0.6638 NPC470549
Remote Similarity 0.6637 NPC475774
Remote Similarity 0.6623 NPC203168
Remote Similarity 0.6609 NPC8022
Remote Similarity 0.6609 NPC470799
Remote Similarity 0.6608 NPC219664
Remote Similarity 0.6607 NPC475070
Remote Similarity 0.6605 NPC46580
Remote Similarity 0.6595 NPC17565
Remote Similarity 0.6593 NPC287208
Remote Similarity 0.6593 NPC475910
Remote Similarity 0.6581 NPC280272
Remote Similarity 0.6581 NPC118121
Remote Similarity 0.6578 NPC470164
Remote Similarity 0.6578 NPC323345
Remote Similarity 0.6575 NPC326634
Remote Similarity 0.6569 NPC469554
Remote Similarity 0.6569 NPC25899
Remote Similarity 0.6567 NPC128115
Remote Similarity 0.6565 NPC235076
Remote Similarity 0.6564 NPC185782
Remote Similarity 0.6562 NPC476138
Remote Similarity 0.6562 NPC200836
Remote Similarity 0.6562 NPC245816
Remote Similarity 0.6562 NPC223427
Remote Similarity 0.6552 NPC204446
Remote Similarity 0.6552 NPC100079
Remote Similarity 0.6552 NPC23614
Remote Similarity 0.655 NPC251160
Remote Similarity 0.6548 NPC472436
Remote Similarity 0.6547 NPC470586
Remote Similarity 0.6542 NPC62069
Remote Similarity 0.6537 NPC288349
Remote Similarity 0.6535 NPC188420
Remote Similarity 0.6531 NPC477806
Remote Similarity 0.6531 NPC477796
Remote Similarity 0.6531 NPC477805
Remote Similarity 0.6531 NPC477795
Remote Similarity 0.653 NPC106937
Remote Similarity 0.6528 NPC74382
Remote Similarity 0.6528 NPC66083
Remote Similarity 0.6528 NPC206251
Remote Similarity 0.6524 NPC46451
Remote Similarity 0.6522 NPC476287
Remote Similarity 0.6522 NPC236668
Remote Similarity 0.6522 NPC271215
Remote Similarity 0.6522 NPC149471
Remote Similarity 0.6522 NPC478074
Remote Similarity 0.652 NPC476465
Remote Similarity 0.6516 NPC224928
Remote Similarity 0.6512 NPC314002
Remote Similarity 0.6511 NPC122463
Remote Similarity 0.6507 NPC242923
Remote Similarity 0.6494 NPC146976
Remote Similarity 0.6494 NPC472435
Remote Similarity 0.6489 NPC53144
Remote Similarity 0.6483 NPC122436
Remote Similarity 0.6483 NPC65277
Remote Similarity 0.6481 NPC171171
Remote Similarity 0.6478 NPC472098
Remote Similarity 0.6471 NPC194967
Remote Similarity 0.6465 NPC204717
Remote Similarity 0.6465 NPC84478
Remote Similarity 0.6461 NPC177056
Remote Similarity 0.6456 NPC48192
Remote Similarity 0.6452 NPC472068
Remote Similarity 0.6449 NPC470474
Remote Similarity 0.6449 NPC81175
Remote Similarity 0.6447 NPC308392
Remote Similarity 0.6446 NPC277351
Remote Similarity 0.6445 NPC312872
Remote Similarity 0.6444 NPC211813
Remote Similarity 0.6444 NPC295898
Remote Similarity 0.6444 NPC470678
Remote Similarity 0.6438 NPC12100
Remote Similarity 0.6437 NPC284141
Remote Similarity 0.6437 NPC78609
Remote Similarity 0.6435 NPC208284
Remote Similarity 0.6432 NPC476106
Remote Similarity 0.6432 NPC101543
Remote Similarity 0.6432 NPC471736
Remote Similarity 0.6426 NPC477533
Remote Similarity 0.6425 NPC263439
Remote Similarity 0.6419 NPC176127
Remote Similarity 0.6419 NPC220765
Remote Similarity 0.6416 NPC162484
Remote Similarity 0.6415 NPC194724
Remote Similarity 0.6415 NPC288943
Remote Similarity 0.641 NPC314270
Remote Similarity 0.6409 NPC99666
Remote Similarity 0.6407 NPC264176
Remote Similarity 0.6406 NPC204385
Remote Similarity 0.6405 NPC220852
Remote Similarity 0.6405 NPC141053

Drug Structure

External Identifiers

TTD   DIB004607; DAP001406
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   3081907; 23724967
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  872.48
ALogP  -2.9854
MLogP  5.09
XLogP  0.168
HDA  15
HBD  2
Rotatable Bonds  36
TPSA  163.74
RO5 Violation  2