Drug Information

Drug ID:  NPD5747
Drug Name:  NO-antihypertensives, NicOx/Merck & Co
Molecular Formula:  C23H33N3O8
Canonical SMILES:  CCOC(=O)[C@@H](N[C@H](C(=O)N1CCC[C@H]1C(=O)OCCCON(=O)=O)C)CCc1ccccc1
Standard InCHI:  InChI=1S/C23H33N3O8/c1-3-32-22(28)19(13-12-18-9-5-4-6-10-18)24-17(2)21(27)25-14-7-11-20(25)23(29)33-15-8-16-34-26(30)31/h4-6,9-10,17,19-20,24H,3,7-8,11-16H2,1-2H3/t17-,19-,20-/m0/s1
Standard InCHIKey:  YGMKQTIZFBBSRD-IHPCNDPISA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD5747

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 0.7877 NPC2501
Intermediate Similarity 0.7847 NPC5620
Intermediate Similarity 0.7778 NPC52748
Intermediate Similarity 0.7778 NPC476978
Intermediate Similarity 0.7724 NPC315266
Intermediate Similarity 0.7718 NPC122590
Intermediate Similarity 0.7708 NPC161069
Intermediate Similarity 0.7703 NPC7817
Intermediate Similarity 0.7703 NPC475168
Intermediate Similarity 0.7687 NPC471821
Intermediate Similarity 0.7687 NPC471820
Intermediate Similarity 0.7664 NPC136453
Intermediate Similarity 0.7655 NPC315283
Intermediate Similarity 0.7655 NPC314388
Intermediate Similarity 0.7639 NPC263493
Intermediate Similarity 0.7639 NPC269398
Intermediate Similarity 0.7635 NPC129666
Intermediate Similarity 0.7632 NPC197743
Intermediate Similarity 0.7632 NPC297145
Intermediate Similarity 0.7622 NPC476133
Intermediate Similarity 0.7622 NPC98424
Intermediate Similarity 0.7622 NPC470884
Intermediate Similarity 0.7622 NPC92784
Intermediate Similarity 0.7622 NPC178662
Intermediate Similarity 0.7619 NPC145113
Intermediate Similarity 0.7619 NPC225648
Intermediate Similarity 0.7619 NPC329761
Intermediate Similarity 0.7609 NPC105114
Intermediate Similarity 0.7609 NPC89923
Intermediate Similarity 0.7609 NPC239990
Intermediate Similarity 0.7609 NPC152850
Intermediate Similarity 0.7609 NPC71933
Intermediate Similarity 0.7603 NPC316008
Intermediate Similarity 0.7603 NPC313867
Intermediate Similarity 0.7603 NPC209509
Intermediate Similarity 0.7574 NPC6975
Intermediate Similarity 0.7571 NPC130309
Intermediate Similarity 0.7569 NPC163392
Intermediate Similarity 0.7569 NPC239762
Intermediate Similarity 0.7552 NPC471265
Intermediate Similarity 0.7552 NPC471264
Intermediate Similarity 0.7551 NPC314358
Intermediate Similarity 0.755 NPC470902
Intermediate Similarity 0.75 NPC138775
Intermediate Similarity 0.7483 NPC473341
Intermediate Similarity 0.745 NPC240848
Intermediate Similarity 0.7447 NPC157311
Intermediate Similarity 0.7432 NPC262077
Intermediate Similarity 0.7426 NPC202521
Intermediate Similarity 0.7417 NPC162104
Intermediate Similarity 0.7394 NPC8761
Intermediate Similarity 0.7394 NPC44805
Intermediate Similarity 0.7379 NPC132636
Intermediate Similarity 0.7355 NPC62104
Intermediate Similarity 0.7355 NPC1390
Intermediate Similarity 0.7353 NPC200964
Intermediate Similarity 0.7353 NPC476990
Intermediate Similarity 0.731 NPC68865
Intermediate Similarity 0.7308 NPC471527
Intermediate Similarity 0.7299 NPC71684
Intermediate Similarity 0.7292 NPC248283
Intermediate Similarity 0.7273 NPC469903
Intermediate Similarity 0.7266 NPC67043
Intermediate Similarity 0.7246 NPC252878
Intermediate Similarity 0.723 NPC139326
Intermediate Similarity 0.723 NPC77905
Intermediate Similarity 0.7203 NPC255447
Intermediate Similarity 0.72 NPC322598
Intermediate Similarity 0.7197 NPC469901
Intermediate Similarity 0.7197 NPC469902
Intermediate Similarity 0.7194 NPC46427
Intermediate Similarity 0.7192 NPC127741
Intermediate Similarity 0.7183 NPC473322
Intermediate Similarity 0.7179 NPC324850
Intermediate Similarity 0.7172 NPC141050
Intermediate Similarity 0.717 NPC210377
Intermediate Similarity 0.717 NPC5719
Intermediate Similarity 0.717 NPC217804
Intermediate Similarity 0.717 NPC22883
Intermediate Similarity 0.7152 NPC311658
Intermediate Similarity 0.7143 NPC222466
Intermediate Similarity 0.7125 NPC15068
Intermediate Similarity 0.7095 NPC307357
Intermediate Similarity 0.7095 NPC268841
Intermediate Similarity 0.7095 NPC46098
Intermediate Similarity 0.7092 NPC101719
Intermediate Similarity 0.7081 NPC63040
Intermediate Similarity 0.7063 NPC111428
Intermediate Similarity 0.7059 NPC285926
Intermediate Similarity 0.7059 NPC315276
Intermediate Similarity 0.7059 NPC14672
Intermediate Similarity 0.7039 NPC135121
Intermediate Similarity 0.7034 NPC246079
Intermediate Similarity 0.702 NPC477217
Intermediate Similarity 0.702 NPC201244
Intermediate Similarity 0.702 NPC322878
Intermediate Similarity 0.7007 NPC314835
Intermediate Similarity 0.7 NPC197682
Remote Similarity 0.6994 NPC475123
Remote Similarity 0.6994 NPC475204
Remote Similarity 0.6986 NPC287401
Remote Similarity 0.697 NPC477462
Remote Similarity 0.6957 NPC63931
Remote Similarity 0.695 NPC474082
Remote Similarity 0.695 NPC175726
Remote Similarity 0.6941 NPC299806
Remote Similarity 0.6933 NPC168113
Remote Similarity 0.6933 NPC469426
Remote Similarity 0.6933 NPC469427
Remote Similarity 0.6933 NPC473000
Remote Similarity 0.6933 NPC469904
Remote Similarity 0.6928 NPC469900
Remote Similarity 0.6918 NPC469898
Remote Similarity 0.6912 NPC33742
Remote Similarity 0.6909 NPC285622
Remote Similarity 0.6909 NPC137627
Remote Similarity 0.6897 NPC300315
Remote Similarity 0.6897 NPC200589
Remote Similarity 0.6894 NPC471051
Remote Similarity 0.6894 NPC471053
Remote Similarity 0.6894 NPC471052
Remote Similarity 0.689 NPC46009
Remote Similarity 0.6889 NPC474584
Remote Similarity 0.6887 NPC57976
Remote Similarity 0.6887 NPC176226
Remote Similarity 0.6884 NPC169328
Remote Similarity 0.6884 NPC470545
Remote Similarity 0.6883 NPC105717
Remote Similarity 0.6879 NPC473002
Remote Similarity 0.6875 NPC473003
Remote Similarity 0.6875 NPC319766
Remote Similarity 0.687 NPC473418
Remote Similarity 0.6867 NPC26108
Remote Similarity 0.6861 NPC197470
Remote Similarity 0.6859 NPC300443
Remote Similarity 0.6853 NPC474847
Remote Similarity 0.685 NPC324569
Remote Similarity 0.6839 NPC283783
Remote Similarity 0.6838 NPC35850
Remote Similarity 0.6838 NPC276949
Remote Similarity 0.6835 NPC310467
Remote Similarity 0.6835 NPC470546
Remote Similarity 0.6812 NPC470544
Remote Similarity 0.6807 NPC306804
Remote Similarity 0.6806 NPC477937
Remote Similarity 0.6783 NPC22746
Remote Similarity 0.6781 NPC69496
Remote Similarity 0.6776 NPC468984
Remote Similarity 0.6761 NPC169485
Remote Similarity 0.6761 NPC317474
Remote Similarity 0.6761 NPC291027
Remote Similarity 0.6761 NPC213126
Remote Similarity 0.6761 NPC84281
Remote Similarity 0.6757 NPC233910
Remote Similarity 0.6757 NPC245836
Remote Similarity 0.6755 NPC476259
Remote Similarity 0.6748 NPC472923
Remote Similarity 0.6747 NPC89831
Remote Similarity 0.6742 NPC476198
Remote Similarity 0.673 NPC473580
Remote Similarity 0.6719 NPC293628
Remote Similarity 0.6719 NPC122493
Remote Similarity 0.6719 NPC10781
Remote Similarity 0.6709 NPC262166
Remote Similarity 0.6709 NPC286551
Remote Similarity 0.6708 NPC24617
Remote Similarity 0.6691 NPC239357
Remote Similarity 0.6687 NPC276506
Remote Similarity 0.6686 NPC473001
Remote Similarity 0.6667 NPC473404
Remote Similarity 0.6667 NPC317362
Remote Similarity 0.6667 NPC114806
Remote Similarity 0.6667 NPC475544
Remote Similarity 0.6667 NPC318930
Remote Similarity 0.6667 NPC471165
Remote Similarity 0.6647 NPC194671
Remote Similarity 0.6647 NPC269750
Remote Similarity 0.6647 NPC475421
Remote Similarity 0.6645 NPC314114
Remote Similarity 0.6626 NPC73655
Remote Similarity 0.6618 NPC319579
Remote Similarity 0.6607 NPC273755
Remote Similarity 0.6597 NPC35996
Remote Similarity 0.6596 NPC314992
Remote Similarity 0.6591 NPC240130
Remote Similarity 0.6591 NPC164859
Remote Similarity 0.6591 NPC61332
Remote Similarity 0.6587 NPC274198
Remote Similarity 0.6587 NPC198254
Remote Similarity 0.6581 NPC471680
Remote Similarity 0.6579 NPC281104
Remote Similarity 0.6579 NPC89489
Remote Similarity 0.6569 NPC329011
Remote Similarity 0.6569 NPC269340
Remote Similarity 0.6568 NPC155506
Remote Similarity 0.6568 NPC476227
Remote Similarity 0.6568 NPC317725
Remote Similarity 0.6568 NPC279871
Remote Similarity 0.6568 NPC159767
Remote Similarity 0.6568 NPC326407

Drug Structure

External Identifiers

TTD   DIB006713
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  479.23
ALogP  -2.3737
MLogP  2.78
XLogP  5.063
HDA  7
HBD  1
Rotatable Bonds  19
TPSA  139.99
RO5 Violation  2