Drug Information

Drug ID:  NPD6724
Drug Name:  
Molecular Formula:  C27H24N4O6
Canonical SMILES:  OC(=O)CC[C@H](N1Cc2c(C1=O)ccc(c2)NCc1ccc2c(c1)c1c(O)nc(nc1cc2)C)C(=O)O
Standard InCHI:  InChI=1S/C27H24N4O6/c1-14-29-21-7-4-16-3-2-15(10-20(16)24(21)25(34)30-14)12-28-18-5-6-19-17(11-18)13-31(26(19)35)22(27(36)37)8-9-23(32)33/h2-7,10-11,22,28H,8-9,12-13H2,1H3,(H,32,33)(H,36,37)(H,29,30,34)/t22-/m0/s1
Standard InCHIKey:  BRVFNEZMTRVUGW-QFIPXVFZSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD6724

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 0.7667 NPC116622
Intermediate Similarity 0.7511 NPC48317
Intermediate Similarity 0.7339 NPC243850
Intermediate Similarity 0.7259 NPC74619
Intermediate Similarity 0.7238 NPC177996
Intermediate Similarity 0.7238 NPC147983
Intermediate Similarity 0.7222 NPC171393
Intermediate Similarity 0.7222 NPC295452
Intermediate Similarity 0.7202 NPC220851
Intermediate Similarity 0.72 NPC254762
Intermediate Similarity 0.713 NPC477891
Intermediate Similarity 0.7119 NPC272174
Intermediate Similarity 0.7095 NPC322064
Intermediate Similarity 0.7088 NPC63109
Intermediate Similarity 0.7068 NPC478010
Intermediate Similarity 0.7068 NPC478009
Intermediate Similarity 0.7051 NPC471944
Intermediate Similarity 0.7043 NPC45850
Intermediate Similarity 0.704 NPC132329
Intermediate Similarity 0.7022 NPC45048
Intermediate Similarity 0.702 NPC474896
Intermediate Similarity 0.7014 NPC208060
Remote Similarity 0.6996 NPC478006
Remote Similarity 0.6992 NPC142385
Remote Similarity 0.6992 NPC31097
Remote Similarity 0.6985 NPC279589
Remote Similarity 0.6975 NPC270918
Remote Similarity 0.6966 NPC315467
Remote Similarity 0.6955 NPC62995
Remote Similarity 0.6953 NPC72905
Remote Similarity 0.6929 NPC28945
Remote Similarity 0.6929 NPC9894
Remote Similarity 0.6923 NPC51854
Remote Similarity 0.6923 NPC478141
Remote Similarity 0.692 NPC476098
Remote Similarity 0.6911 NPC107836
Remote Similarity 0.6908 NPC314882
Remote Similarity 0.6904 NPC471155
Remote Similarity 0.6903 NPC144114
Remote Similarity 0.6897 NPC137353
Remote Similarity 0.6895 NPC51388
Remote Similarity 0.6895 NPC477633
Remote Similarity 0.6895 NPC130570
Remote Similarity 0.6892 NPC105758
Remote Similarity 0.6892 NPC476686
Remote Similarity 0.6892 NPC326363
Remote Similarity 0.6892 NPC476688
Remote Similarity 0.6885 NPC469928
Remote Similarity 0.6885 NPC330009
Remote Similarity 0.6885 NPC9729
Remote Similarity 0.6878 NPC278874
Remote Similarity 0.6875 NPC270241
Remote Similarity 0.6875 NPC39679
Remote Similarity 0.6872 NPC31700
Remote Similarity 0.687 NPC183805
Remote Similarity 0.6865 NPC474701
Remote Similarity 0.6863 NPC184225
Remote Similarity 0.6862 NPC225400
Remote Similarity 0.6857 NPC293151
Remote Similarity 0.6853 NPC471762
Remote Similarity 0.6838 NPC477516
Remote Similarity 0.6834 NPC208522
Remote Similarity 0.6833 NPC470786
Remote Similarity 0.6833 NPC472538
Remote Similarity 0.6831 NPC153980
Remote Similarity 0.6831 NPC6865
Remote Similarity 0.6831 NPC471194
Remote Similarity 0.6831 NPC471193
Remote Similarity 0.6813 NPC478011
Remote Similarity 0.6813 NPC478012
Remote Similarity 0.6813 NPC257851
Remote Similarity 0.6813 NPC157931
Remote Similarity 0.6809 NPC475816
Remote Similarity 0.6797 NPC285343
Remote Similarity 0.6792 NPC478083
Remote Similarity 0.6792 NPC471191
Remote Similarity 0.679 NPC72956
Remote Similarity 0.6788 NPC314176
Remote Similarity 0.6786 NPC66777
Remote Similarity 0.6784 NPC325976
Remote Similarity 0.6776 NPC477979
Remote Similarity 0.6773 NPC24370
Remote Similarity 0.6773 NPC319232
Remote Similarity 0.6769 NPC160898
Remote Similarity 0.6752 NPC77101
Remote Similarity 0.6749 NPC309845
Remote Similarity 0.6749 NPC303951
Remote Similarity 0.6747 NPC473317
Remote Similarity 0.6746 NPC323244
Remote Similarity 0.6745 NPC284888
Remote Similarity 0.6737 NPC141454
Remote Similarity 0.6735 NPC250448
Remote Similarity 0.6732 NPC477112
Remote Similarity 0.6721 NPC87413
Remote Similarity 0.6721 NPC23294
Remote Similarity 0.6719 NPC274640
Remote Similarity 0.6719 NPC311906
Remote Similarity 0.6719 NPC194740
Remote Similarity 0.6709 NPC306376
Remote Similarity 0.6707 NPC237740
Remote Similarity 0.6707 NPC118228
Remote Similarity 0.6706 NPC328924
Remote Similarity 0.6706 NPC214142
Remote Similarity 0.6704 NPC132385
Remote Similarity 0.6697 NPC224632
Remote Similarity 0.6695 NPC472539
Remote Similarity 0.6695 NPC472540
Remote Similarity 0.6695 NPC470787
Remote Similarity 0.6693 NPC223409
Remote Similarity 0.6693 NPC477549
Remote Similarity 0.6681 NPC248862
Remote Similarity 0.6681 NPC206186
Remote Similarity 0.668 NPC3207
Remote Similarity 0.668 NPC124920
Remote Similarity 0.668 NPC118559
Remote Similarity 0.668 NPC471192
Remote Similarity 0.668 NPC34580
Remote Similarity 0.668 NPC304307
Remote Similarity 0.668 NPC220852
Remote Similarity 0.668 NPC472207
Remote Similarity 0.668 NPC261251
Remote Similarity 0.6679 NPC178858
Remote Similarity 0.6679 NPC314056
Remote Similarity 0.6679 NPC469734
Remote Similarity 0.6667 NPC472541
Remote Similarity 0.6667 NPC15801
Remote Similarity 0.6667 NPC125597
Remote Similarity 0.6667 NPC472542
Remote Similarity 0.6654 NPC100547
Remote Similarity 0.6654 NPC475844
Remote Similarity 0.6654 NPC218388
Remote Similarity 0.6653 NPC82370
Remote Similarity 0.6652 NPC230805
Remote Similarity 0.6642 NPC315893
Remote Similarity 0.6642 NPC316110
Remote Similarity 0.6642 NPC313587
Remote Similarity 0.6641 NPC321592
Remote Similarity 0.6641 NPC54803
Remote Similarity 0.664 NPC103687
Remote Similarity 0.664 NPC132631
Remote Similarity 0.664 NPC323969
Remote Similarity 0.664 NPC2497
Remote Similarity 0.664 NPC276657
Remote Similarity 0.6639 NPC165599
Remote Similarity 0.6627 NPC264285
Remote Similarity 0.6627 NPC229893
Remote Similarity 0.6627 NPC95240
Remote Similarity 0.6627 NPC322135
Remote Similarity 0.6626 NPC244741
Remote Similarity 0.6626 NPC283117
Remote Similarity 0.6623 NPC14849
Remote Similarity 0.6622 NPC164664
Remote Similarity 0.6617 NPC153400
Remote Similarity 0.6615 NPC323752
Remote Similarity 0.6615 NPC41501
Remote Similarity 0.6614 NPC280799
Remote Similarity 0.6614 NPC476491
Remote Similarity 0.6612 NPC473376
Remote Similarity 0.6608 NPC303225
Remote Similarity 0.6606 NPC478013
Remote Similarity 0.6602 NPC14288
Remote Similarity 0.6602 NPC474688
Remote Similarity 0.6601 NPC476818
Remote Similarity 0.6601 NPC473449
Remote Similarity 0.66 NPC269270
Remote Similarity 0.6598 NPC86834
Remote Similarity 0.6598 NPC210828
Remote Similarity 0.6598 NPC57398
Remote Similarity 0.6595 NPC133003
Remote Similarity 0.6592 NPC329982
Remote Similarity 0.6589 NPC182222
Remote Similarity 0.6587 NPC216612
Remote Similarity 0.6587 NPC144452
Remote Similarity 0.6586 NPC27041
Remote Similarity 0.6586 NPC246658
Remote Similarity 0.6586 NPC312645
Remote Similarity 0.6585 NPC294375
Remote Similarity 0.6579 NPC181081
Remote Similarity 0.6579 NPC14812
Remote Similarity 0.6576 NPC473186
Remote Similarity 0.6576 NPC49547
Remote Similarity 0.6576 NPC474192
Remote Similarity 0.6576 NPC475720
Remote Similarity 0.6575 NPC470018
Remote Similarity 0.6574 NPC174760
Remote Similarity 0.6574 NPC472099
Remote Similarity 0.6574 NPC14686
Remote Similarity 0.657 NPC295548
Remote Similarity 0.6567 NPC160381
Remote Similarity 0.6567 NPC135601
Remote Similarity 0.6567 NPC141612
Remote Similarity 0.6567 NPC303374
Remote Similarity 0.6567 NPC17273
Remote Similarity 0.6565 NPC478081
Remote Similarity 0.6565 NPC473540
Remote Similarity 0.6562 NPC69843
Remote Similarity 0.656 NPC281049
Remote Similarity 0.656 NPC184408
Remote Similarity 0.6557 NPC4687
Remote Similarity 0.6553 NPC83111

Drug Structure

External Identifiers

TTD   DNC000713
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   60863
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  500.17
ALogP  -2.3309
MLogP  3.33
XLogP  3.075
HDA  9
HBD  4
Rotatable Bonds  12
TPSA  152.95
RO5 Violation  0