Drug Information

Drug ID:  NPD6631
Drug Name:  
Molecular Formula:  C26H33F3N4O7
Canonical SMILES:  [O-]C(=O)CNC(=O)c1ccc(cc1)C(=O)NC(C(=O)N1CCCC1C(=NC(C(=O)C(F)(F)F)C(C)C)O)C(C)C
Standard InCHI:  InChI=1S/C26H33F3N4O7/c1-13(2)19(21(36)26(27,28)29)31-24(39)17-6-5-11-33(17)25(40)20(14(3)4)32-23(38)16-9-7-15(8-10-16)22(37)30-12-18(34)35/h7-10,13-14,17,19-20H,5-6,11-12H2,1-4H3,(H,30,37)(H,31,39)(H,32,38)(H,34,35)/p-1
Standard InCHIKey:  MRTSIBBMOWLRPY-UHFFFAOYSA-M
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD6631

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 0.7914 NPC200964
Intermediate Similarity 0.7771 NPC469903
Intermediate Similarity 0.7754 NPC239357
Intermediate Similarity 0.7697 NPC52748
Intermediate Similarity 0.7688 NPC469901
Intermediate Similarity 0.7667 NPC178662
Intermediate Similarity 0.7667 NPC92784
Intermediate Similarity 0.7667 NPC470884
Intermediate Similarity 0.7667 NPC98424
Intermediate Similarity 0.7667 NPC476133
Intermediate Similarity 0.7647 NPC315266
Intermediate Similarity 0.7578 NPC469902
Intermediate Similarity 0.755 NPC132636
Intermediate Similarity 0.7548 NPC311658
Intermediate Similarity 0.75 NPC6975
Intermediate Similarity 0.75 NPC471821
Intermediate Similarity 0.75 NPC471820
Intermediate Similarity 0.7484 NPC473002
Intermediate Similarity 0.7483 NPC71684
Intermediate Similarity 0.7452 NPC2501
Intermediate Similarity 0.7448 NPC22746
Intermediate Similarity 0.7432 NPC200589
Intermediate Similarity 0.7419 NPC5620
Intermediate Similarity 0.7419 NPC209509
Intermediate Similarity 0.7403 NPC77905
Intermediate Similarity 0.7397 NPC101719
Intermediate Similarity 0.7383 NPC255447
Intermediate Similarity 0.7376 NPC285926
Intermediate Similarity 0.7376 NPC315276
Intermediate Similarity 0.7376 NPC14672
Intermediate Similarity 0.7372 NPC262077
Intermediate Similarity 0.7368 NPC471264
Intermediate Similarity 0.7368 NPC471265
Intermediate Similarity 0.7365 NPC473322
Intermediate Similarity 0.7361 NPC202521
Intermediate Similarity 0.7355 NPC476978
Intermediate Similarity 0.7351 NPC248283
Intermediate Similarity 0.7351 NPC141050
Intermediate Similarity 0.7338 NPC269398
Intermediate Similarity 0.7338 NPC263493
Intermediate Similarity 0.7333 NPC189116
Intermediate Similarity 0.7329 NPC222466
Intermediate Similarity 0.7312 NPC122590
Intermediate Similarity 0.731 NPC252878
Intermediate Similarity 0.7305 NPC469904
Intermediate Similarity 0.7292 NPC476990
Intermediate Similarity 0.729 NPC161069
Intermediate Similarity 0.7267 NPC130309
Intermediate Similarity 0.726 NPC46427
Intermediate Similarity 0.7256 NPC473003
Intermediate Similarity 0.7248 NPC111428
Intermediate Similarity 0.7233 NPC129666
Intermediate Similarity 0.7214 NPC474584
Intermediate Similarity 0.7203 NPC470545
Intermediate Similarity 0.7202 NPC473000
Intermediate Similarity 0.7197 NPC477217
Intermediate Similarity 0.7197 NPC201244
Intermediate Similarity 0.7195 NPC469898
Intermediate Similarity 0.7193 NPC469900
Intermediate Similarity 0.7188 NPC475168
Intermediate Similarity 0.7188 NPC7817
Intermediate Similarity 0.7179 NPC468984
Intermediate Similarity 0.7172 NPC27833
Intermediate Similarity 0.717 NPC240848
Intermediate Similarity 0.7153 NPC470546
Intermediate Similarity 0.7143 NPC175726
Intermediate Similarity 0.7143 NPC474082
Intermediate Similarity 0.7134 NPC197743
Intermediate Similarity 0.7134 NPC297145
Intermediate Similarity 0.7133 NPC470544
Intermediate Similarity 0.7114 NPC477937
Intermediate Similarity 0.7107 NPC138775
Intermediate Similarity 0.7107 NPC135121
Intermediate Similarity 0.7101 NPC66490
Intermediate Similarity 0.7097 NPC122553
Intermediate Similarity 0.7089 NPC316008
Intermediate Similarity 0.7089 NPC313867
Intermediate Similarity 0.7086 NPC300315
Intermediate Similarity 0.7059 NPC287401
Intermediate Similarity 0.7055 NPC470902
Intermediate Similarity 0.7052 NPC473001
Intermediate Similarity 0.7051 NPC239762
Intermediate Similarity 0.7051 NPC163392
Intermediate Similarity 0.7044 NPC314358
Intermediate Similarity 0.7025 NPC315283
Intermediate Similarity 0.7025 NPC314388
Intermediate Similarity 0.7 NPC329761
Intermediate Similarity 0.7 NPC322433
Intermediate Similarity 0.7 NPC225648
Remote Similarity 0.6994 NPC473341
Remote Similarity 0.6993 NPC33742
Remote Similarity 0.6987 NPC89489
Remote Similarity 0.6981 NPC322878
Remote Similarity 0.6968 NPC314835
Remote Similarity 0.6962 NPC139326
Remote Similarity 0.6962 NPC197682
Remote Similarity 0.6946 NPC154478
Remote Similarity 0.6943 NPC238412
Remote Similarity 0.6943 NPC268841
Remote Similarity 0.6943 NPC307357
Remote Similarity 0.6943 NPC46098
Remote Similarity 0.6943 NPC476259
Remote Similarity 0.6933 NPC162104
Remote Similarity 0.6933 NPC300443
Remote Similarity 0.6928 NPC324850
Remote Similarity 0.6923 NPC276949
Remote Similarity 0.6923 NPC68865
Remote Similarity 0.6923 NPC35850
Remote Similarity 0.6909 NPC473580
Remote Similarity 0.6901 NPC129486
Remote Similarity 0.6899 NPC168113
Remote Similarity 0.6894 NPC16188
Remote Similarity 0.6894 NPC145113
Remote Similarity 0.6886 NPC1390
Remote Similarity 0.6886 NPC62104
Remote Similarity 0.6857 NPC14849
Remote Similarity 0.6855 NPC176226
Remote Similarity 0.6845 NPC469243
Remote Similarity 0.6842 NPC319766
Remote Similarity 0.6826 NPC84317
Remote Similarity 0.6824 NPC63931
Remote Similarity 0.6815 NPC127741
Remote Similarity 0.681 NPC283783
Remote Similarity 0.6786 NPC327481
Remote Similarity 0.6782 NPC475532
Remote Similarity 0.6763 NPC274198
Remote Similarity 0.6763 NPC198254
Remote Similarity 0.6746 NPC471527
Remote Similarity 0.6746 NPC475544
Remote Similarity 0.6743 NPC328611
Remote Similarity 0.6743 NPC165285
Remote Similarity 0.6728 NPC314114
Remote Similarity 0.6725 NPC210377
Remote Similarity 0.6725 NPC113056
Remote Similarity 0.6725 NPC138293
Remote Similarity 0.6725 NPC5719
Remote Similarity 0.6725 NPC22883
Remote Similarity 0.6725 NPC217804
Remote Similarity 0.6725 NPC223207
Remote Similarity 0.6723 NPC147298
Remote Similarity 0.6723 NPC182057
Remote Similarity 0.6723 NPC131450
Remote Similarity 0.6714 NPC67043
Remote Similarity 0.6713 NPC319579
Remote Similarity 0.671 NPC126458
Remote Similarity 0.6709 NPC43755
Remote Similarity 0.6707 NPC13470
Remote Similarity 0.6687 NPC202198
Remote Similarity 0.6687 NPC56685
Remote Similarity 0.6687 NPC469427
Remote Similarity 0.6687 NPC469426
Remote Similarity 0.6686 NPC290755
Remote Similarity 0.6686 NPC304074
Remote Similarity 0.6686 NPC471771
Remote Similarity 0.6686 NPC15068
Remote Similarity 0.6686 NPC61004
Remote Similarity 0.6667 NPC130898
Remote Similarity 0.6667 NPC329011
Remote Similarity 0.6667 NPC474973
Remote Similarity 0.6667 NPC474804
Remote Similarity 0.6667 NPC276506
Remote Similarity 0.6648 NPC248862
Remote Similarity 0.6648 NPC477462
Remote Similarity 0.6647 NPC63040
Remote Similarity 0.6647 NPC328649
Remote Similarity 0.6646 NPC105717
Remote Similarity 0.6646 NPC316202
Remote Similarity 0.6646 NPC478039
Remote Similarity 0.6627 NPC233702
Remote Similarity 0.6622 NPC169328
Remote Similarity 0.661 NPC196243
Remote Similarity 0.6609 NPC280022
Remote Similarity 0.6608 NPC241794
Remote Similarity 0.6608 NPC68650
Remote Similarity 0.6599 NPC197470
Remote Similarity 0.6596 NPC143516
Remote Similarity 0.6592 NPC472999
Remote Similarity 0.6588 NPC24617
Remote Similarity 0.6587 NPC262166
Remote Similarity 0.6587 NPC5194
Remote Similarity 0.6587 NPC261934
Remote Similarity 0.6584 NPC476989
Remote Similarity 0.6582 NPC162417
Remote Similarity 0.6582 NPC316104
Remote Similarity 0.6579 NPC35996
Remote Similarity 0.6577 NPC314992
Remote Similarity 0.6577 NPC310467
Remote Similarity 0.6571 NPC164859
Remote Similarity 0.6571 NPC202613
Remote Similarity 0.6571 NPC475204
Remote Similarity 0.6571 NPC475123
Remote Similarity 0.6564 NPC471680
Remote Similarity 0.6562 NPC313694
Remote Similarity 0.6562 NPC242159
Remote Similarity 0.6561 NPC246079
Remote Similarity 0.6554 NPC17698
Remote Similarity 0.655 NPC114806
Remote Similarity 0.6538 NPC299806
Remote Similarity 0.6534 NPC89831
Remote Similarity 0.6529 NPC326349

Drug Structure

External Identifiers

TTD   DNC000650
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   44251562
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  569.22
ALogP  -2.161
MLogP  2.78
XLogP  1.734
HDA  11
HBD  3
Rotatable Bonds  24
TPSA  168.3
RO5 Violation  2