Drug Information

Drug ID:  NPD8163
Drug Name:  
Molecular Formula:  C39H48N8O14
Canonical SMILES:  OC[C@@H](C(=O)O)N=C([C@@H](N=C(CN=C([C@@H](N=C(CCC(=O)OC[N+]1(CCOCC1)c1cc(=O)c2c(o1)c(ccc2)c1ccccc1)O)CCCNC(=N)N)O)O)CC(=O)O)O
Standard InCHI:  InChI=1S/C39H48N8O14/c40-39(41)42-13-5-10-26(36(55)43-20-31(51)45-27(18-33(52)53)37(56)46-28(21-48)38(57)58)44-30(50)11-12-34(54)60-22-47(14-16-59-17-15-47)32-19-29(49)25-9-4-8-24(35(25)61-32)23-6-2-1-3-7-23/h1-4,6-9,19,26-28,48H,5,10-18,20-22H2,(H9-,40,41,42,43,44,45,46,50,51,52,53,55,56,57,58)/p+1/t26-,27-,28-/m0/s1
Standard InCHIKey:  SVNJBEMPMKWDCO-KCHLEUMXSA-O
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD8163

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 0.7525 NPC61332
Intermediate Similarity 0.7525 NPC240130
Intermediate Similarity 0.7438 NPC477550
Intermediate Similarity 0.7438 NPC477552
Intermediate Similarity 0.7366 NPC477551
Intermediate Similarity 0.7178 NPC469437
Intermediate Similarity 0.7109 NPC314946
Intermediate Similarity 0.7073 NPC302715
Intermediate Similarity 0.7059 NPC252156
Intermediate Similarity 0.7019 NPC83019
Intermediate Similarity 0.7 NPC473404
Intermediate Similarity 0.7 NPC309692
Remote Similarity 0.6986 NPC313582
Remote Similarity 0.6971 NPC204580
Remote Similarity 0.6919 NPC316164
Remote Similarity 0.6897 NPC235194
Remote Similarity 0.6897 NPC299806
Remote Similarity 0.6889 NPC314987
Remote Similarity 0.6872 NPC476661
Remote Similarity 0.6872 NPC473450
Remote Similarity 0.6861 NPC478008
Remote Similarity 0.6853 NPC274198
Remote Similarity 0.6853 NPC198254
Remote Similarity 0.6853 NPC276506
Remote Similarity 0.6845 NPC283207
Remote Similarity 0.684 NPC476662
Remote Similarity 0.6837 NPC219350
Remote Similarity 0.6837 NPC194699
Remote Similarity 0.6829 NPC94862
Remote Similarity 0.6816 NPC194671
Remote Similarity 0.6816 NPC269750
Remote Similarity 0.6814 NPC128683
Remote Similarity 0.68 NPC196243
Remote Similarity 0.68 NPC129578
Remote Similarity 0.6796 NPC102959
Remote Similarity 0.6796 NPC329790
Remote Similarity 0.6791 NPC246303
Remote Similarity 0.6787 NPC328856
Remote Similarity 0.6787 NPC321226
Remote Similarity 0.6787 NPC478046
Remote Similarity 0.6787 NPC180210
Remote Similarity 0.6787 NPC314914
Remote Similarity 0.6787 NPC478047
Remote Similarity 0.6784 NPC306804
Remote Similarity 0.6771 NPC478007
Remote Similarity 0.6771 NPC170101
Remote Similarity 0.6769 NPC22014
Remote Similarity 0.6768 NPC40234
Remote Similarity 0.6763 NPC60516
Remote Similarity 0.6759 NPC314596
Remote Similarity 0.6757 NPC316368
Remote Similarity 0.6757 NPC284236
Remote Similarity 0.6753 NPC114806
Remote Similarity 0.675 NPC279871
Remote Similarity 0.675 NPC17698
Remote Similarity 0.675 NPC158277
Remote Similarity 0.6746 NPC328763
Remote Similarity 0.6742 NPC478048
Remote Similarity 0.6732 NPC315542
Remote Similarity 0.6728 NPC478005
Remote Similarity 0.6716 NPC50016
Remote Similarity 0.6712 NPC326333
Remote Similarity 0.6712 NPC277306
Remote Similarity 0.6712 NPC469442
Remote Similarity 0.6701 NPC24617
Remote Similarity 0.67 NPC248670
Remote Similarity 0.6683 NPC196091
Remote Similarity 0.6682 NPC257266
Remote Similarity 0.6667 NPC314083
Remote Similarity 0.6667 NPC327005
Remote Similarity 0.6667 NPC476227
Remote Similarity 0.6652 NPC315253
Remote Similarity 0.6652 NPC25539
Remote Similarity 0.6652 NPC326027
Remote Similarity 0.6651 NPC257728
Remote Similarity 0.6651 NPC248822
Remote Similarity 0.665 NPC97526
Remote Similarity 0.665 NPC475421
Remote Similarity 0.665 NPC119652
Remote Similarity 0.6649 NPC214988
Remote Similarity 0.6649 NPC300443
Remote Similarity 0.6635 NPC469816
Remote Similarity 0.6635 NPC469815
Remote Similarity 0.6635 NPC264938
Remote Similarity 0.6633 NPC280022
Remote Similarity 0.6621 NPC153365
Remote Similarity 0.662 NPC323662
Remote Similarity 0.6618 NPC475409
Remote Similarity 0.6618 NPC153554
Remote Similarity 0.6618 NPC475564
Remote Similarity 0.6618 NPC170302
Remote Similarity 0.6617 NPC137627
Remote Similarity 0.6617 NPC475532
Remote Similarity 0.6616 NPC254700
Remote Similarity 0.6606 NPC478075
Remote Similarity 0.6604 NPC125924
Remote Similarity 0.6602 NPC294951
Remote Similarity 0.6602 NPC473562
Remote Similarity 0.6601 NPC473546
Remote Similarity 0.66 NPC46009
Remote Similarity 0.66 NPC473693
Remote Similarity 0.66 NPC471568
Remote Similarity 0.6584 NPC159767
Remote Similarity 0.6584 NPC155506
Remote Similarity 0.6584 NPC165285
Remote Similarity 0.6583 NPC473502
Remote Similarity 0.6582 NPC475544
Remote Similarity 0.6582 NPC476443
Remote Similarity 0.6582 NPC133817
Remote Similarity 0.6582 NPC469243
Remote Similarity 0.6571 NPC473378
Remote Similarity 0.6571 NPC473407
Remote Similarity 0.6569 NPC45037
Remote Similarity 0.6567 NPC230611
Remote Similarity 0.6566 NPC158900
Remote Similarity 0.6566 NPC223207
Remote Similarity 0.6564 NPC56635
Remote Similarity 0.6559 NPC48202
Remote Similarity 0.6557 NPC477632
Remote Similarity 0.6557 NPC477638
Remote Similarity 0.6553 NPC167763
Remote Similarity 0.6553 NPC470112
Remote Similarity 0.6553 NPC470903
Remote Similarity 0.655 NPC66490
Remote Similarity 0.6542 NPC316412
Remote Similarity 0.6542 NPC315351
Remote Similarity 0.6535 NPC273755
Remote Similarity 0.6535 NPC474881
Remote Similarity 0.6533 NPC471771
Remote Similarity 0.6533 NPC290755
Remote Similarity 0.6533 NPC304074
Remote Similarity 0.6531 NPC319320
Remote Similarity 0.6531 NPC287757
Remote Similarity 0.6531 NPC62104
Remote Similarity 0.6531 NPC1390
Remote Similarity 0.6526 NPC329295
Remote Similarity 0.6517 NPC475123
Remote Similarity 0.6517 NPC475204
Remote Similarity 0.6515 NPC313299
Remote Similarity 0.6514 NPC314941
Remote Similarity 0.6512 NPC123859
Remote Similarity 0.6512 NPC42286
Remote Similarity 0.6507 NPC295531
Remote Similarity 0.6502 NPC473402
Remote Similarity 0.6502 NPC471165
Remote Similarity 0.65 NPC107938
Remote Similarity 0.65 NPC294516
Remote Similarity 0.6481 NPC469443
Remote Similarity 0.6481 NPC109403
Remote Similarity 0.6481 NPC314738
Remote Similarity 0.6481 NPC313274
Remote Similarity 0.6481 NPC261012
Remote Similarity 0.648 NPC207675
Remote Similarity 0.648 NPC212699
Remote Similarity 0.6474 NPC314114
Remote Similarity 0.6473 NPC469973
Remote Similarity 0.6471 NPC293347
Remote Similarity 0.6468 NPC17160
Remote Similarity 0.6468 NPC186617
Remote Similarity 0.6468 NPC129486
Remote Similarity 0.6468 NPC313720
Remote Similarity 0.6462 NPC473580
Remote Similarity 0.6459 NPC276120
Remote Similarity 0.6458 NPC245974
Remote Similarity 0.6452 NPC214368
Remote Similarity 0.6449 NPC477639
Remote Similarity 0.6445 NPC473305
Remote Similarity 0.6445 NPC163961
Remote Similarity 0.6442 NPC471049
Remote Similarity 0.6442 NPC471048
Remote Similarity 0.6442 NPC471050
Remote Similarity 0.644 NPC247298
Remote Similarity 0.6439 NPC315406
Remote Similarity 0.6439 NPC329992
Remote Similarity 0.6432 NPC267237
Remote Similarity 0.6429 NPC311753
Remote Similarity 0.6425 NPC315889
Remote Similarity 0.6425 NPC324081
Remote Similarity 0.6425 NPC329816
Remote Similarity 0.6422 NPC473354
Remote Similarity 0.6422 NPC26108
Remote Similarity 0.6416 NPC471197
Remote Similarity 0.6415 NPC28510
Remote Similarity 0.6408 NPC221792
Remote Similarity 0.6406 NPC242728
Remote Similarity 0.6402 NPC83289
Remote Similarity 0.6402 NPC189724
Remote Similarity 0.6402 NPC212850
Remote Similarity 0.64 NPC210377
Remote Similarity 0.64 NPC22883
Remote Similarity 0.64 NPC5719
Remote Similarity 0.64 NPC217804
Remote Similarity 0.64 NPC472923
Remote Similarity 0.6396 NPC46990
Remote Similarity 0.6396 NPC324850
Remote Similarity 0.639 NPC227683
Remote Similarity 0.6389 NPC124302
Remote Similarity 0.6389 NPC70290
Remote Similarity 0.6389 NPC215098
Remote Similarity 0.6389 NPC14622

Drug Structure

External Identifiers

TTD   DCL000228
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   16757571
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  853.34
ALogP  -4.542
MLogP  3.33
XLogP  -1.02
HDA  20
HBD  10
Rotatable Bonds  32
TPSA  348.92
RO5 Violation  3