Drug Information

Drug ID:  NPD6715
Drug Name:  CI-996
Molecular Formula:  C27H22F3N7O3
Canonical SMILES:  CCCc1nc(c(n1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)C(=O)O)n1cccc1C(=O)C(F)(F)F
Standard InCHI:  InChI=1S/C27H22F3N7O3/c1-2-6-21-31-25(36-14-5-9-20(36)23(38)27(28,29)30)22(26(39)40)37(21)15-16-10-12-17(13-11-16)18-7-3-4-8-19(18)24-32-34-35-33-24/h3-5,7-14H,2,6,15H2,1H3,(H,39,40)(H,32,33,34,35)
Standard InCHIKey:  MGSBGAVGFLLRDU-UHFFFAOYSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD6715

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 0.7565 NPC267811
Intermediate Similarity 0.7293 NPC116555
Intermediate Similarity 0.716 NPC267078
Intermediate Similarity 0.716 NPC935
Intermediate Similarity 0.7137 NPC63109
Intermediate Similarity 0.7131 NPC474357
Intermediate Similarity 0.7119 NPC470323
Intermediate Similarity 0.7109 NPC74619
Remote Similarity 0.6942 NPC229893
Remote Similarity 0.69 NPC474916
Remote Similarity 0.687 NPC116622
Remote Similarity 0.6824 NPC317701
Remote Similarity 0.6804 NPC317054
Remote Similarity 0.6792 NPC62995
Remote Similarity 0.6791 NPC77101
Remote Similarity 0.6781 NPC57398
Remote Similarity 0.6734 NPC69843
Remote Similarity 0.6725 NPC326422
Remote Similarity 0.6695 NPC82370
Remote Similarity 0.6653 NPC147983
Remote Similarity 0.6653 NPC177996
Remote Similarity 0.6653 NPC472259
Remote Similarity 0.6639 NPC282247
Remote Similarity 0.6625 NPC54981
Remote Similarity 0.6602 NPC295452
Remote Similarity 0.6602 NPC171393
Remote Similarity 0.658 NPC304203
Remote Similarity 0.6564 NPC476341
Remote Similarity 0.6504 NPC191415
Remote Similarity 0.65 NPC71238
Remote Similarity 0.6494 NPC476460
Remote Similarity 0.6462 NPC477420
Remote Similarity 0.6462 NPC477418
Remote Similarity 0.6461 NPC473218
Remote Similarity 0.6461 NPC470702
Remote Similarity 0.6461 NPC471603
Remote Similarity 0.6449 NPC36405
Remote Similarity 0.6447 NPC285923
Remote Similarity 0.6444 NPC284775
Remote Similarity 0.6434 NPC470703
Remote Similarity 0.6432 NPC266249
Remote Similarity 0.6429 NPC469938
Remote Similarity 0.6393 NPC471194
Remote Similarity 0.6393 NPC6865
Remote Similarity 0.6393 NPC471193
Remote Similarity 0.6393 NPC153980
Remote Similarity 0.6388 NPC40530
Remote Similarity 0.6388 NPC16659
Remote Similarity 0.6388 NPC314281
Remote Similarity 0.6379 NPC123839
Remote Similarity 0.6371 NPC81535
Remote Similarity 0.6356 NPC238945
Remote Similarity 0.6356 NPC27041
Remote Similarity 0.6352 NPC72956
Remote Similarity 0.6344 NPC265710
Remote Similarity 0.6323 NPC70949
Remote Similarity 0.6318 NPC15801
Remote Similarity 0.6316 NPC73994
Remote Similarity 0.6316 NPC470731
Remote Similarity 0.6316 NPC470732
Remote Similarity 0.6316 NPC471192
Remote Similarity 0.6314 NPC102592
Remote Similarity 0.6314 NPC79356
Remote Similarity 0.6314 NPC128244
Remote Similarity 0.6309 NPC324091
Remote Similarity 0.6307 NPC473376
Remote Similarity 0.6299 NPC156003
Remote Similarity 0.629 NPC472285
Remote Similarity 0.6289 NPC207686
Remote Similarity 0.6282 NPC210123
Remote Similarity 0.628 NPC272174
Remote Similarity 0.627 NPC476817
Remote Similarity 0.6266 NPC321708
Remote Similarity 0.6261 NPC270834
Remote Similarity 0.6261 NPC102755
Remote Similarity 0.626 NPC107160
Remote Similarity 0.6255 NPC474896
Remote Similarity 0.625 NPC54537
Remote Similarity 0.625 NPC315062
Remote Similarity 0.625 NPC469308
Remote Similarity 0.625 NPC471944
Remote Similarity 0.623 NPC312942
Remote Similarity 0.623 NPC31097
Remote Similarity 0.623 NPC327095
Remote Similarity 0.6228 NPC240088
Remote Similarity 0.6228 NPC83774
Remote Similarity 0.6228 NPC473380
Remote Similarity 0.6226 NPC328924
Remote Similarity 0.6222 NPC150447
Remote Similarity 0.6219 NPC477633
Remote Similarity 0.6211 NPC469529
Remote Similarity 0.6206 NPC130570
Remote Similarity 0.6206 NPC40455
Remote Similarity 0.6199 NPC80681
Remote Similarity 0.6198 NPC138562
Remote Similarity 0.6196 NPC323244
Remote Similarity 0.6194 NPC118940
Remote Similarity 0.6193 NPC472260
Remote Similarity 0.6189 NPC243850
Remote Similarity 0.6181 NPC19170
Remote Similarity 0.618 NPC476527
Remote Similarity 0.6178 NPC316411
Remote Similarity 0.6178 NPC182222
Remote Similarity 0.6175 NPC48317
Remote Similarity 0.6174 NPC24864
Remote Similarity 0.6174 NPC61011
Remote Similarity 0.6169 NPC54744
Remote Similarity 0.6167 NPC237414
Remote Similarity 0.6166 NPC253987
Remote Similarity 0.6164 NPC207851
Remote Similarity 0.6164 NPC477003
Remote Similarity 0.6154 NPC242923
Remote Similarity 0.6151 NPC141454
Remote Similarity 0.6141 NPC121327
Remote Similarity 0.6134 NPC202812
Remote Similarity 0.6133 NPC192712
Remote Similarity 0.6133 NPC41717
Remote Similarity 0.6132 NPC165599
Remote Similarity 0.6129 NPC110182
Remote Similarity 0.6125 NPC171317
Remote Similarity 0.6124 NPC267853
Remote Similarity 0.612 NPC322064
Remote Similarity 0.6116 NPC478182
Remote Similarity 0.6116 NPC265100
Remote Similarity 0.6114 NPC151635
Remote Similarity 0.6111 NPC94752
Remote Similarity 0.6109 NPC297862
Remote Similarity 0.6107 NPC101350
Remote Similarity 0.6104 NPC477042
Remote Similarity 0.61 NPC89987
Remote Similarity 0.61 NPC244897
Remote Similarity 0.61 NPC474767
Remote Similarity 0.6094 NPC46895
Remote Similarity 0.6091 NPC143977
Remote Similarity 0.609 NPC178858
Remote Similarity 0.6087 NPC14686
Remote Similarity 0.6085 NPC278434
Remote Similarity 0.6085 NPC477175
Remote Similarity 0.6085 NPC470730
Remote Similarity 0.6085 NPC477176
Remote Similarity 0.6085 NPC470729
Remote Similarity 0.6083 NPC167710
Remote Similarity 0.6083 NPC78767
Remote Similarity 0.6083 NPC227582
Remote Similarity 0.6083 NPC473814
Remote Similarity 0.608 NPC477979
Remote Similarity 0.6077 NPC220852
Remote Similarity 0.6073 NPC162860
Remote Similarity 0.6073 NPC478158
Remote Similarity 0.6073 NPC61038
Remote Similarity 0.6071 NPC469717
Remote Similarity 0.607 NPC476491
Remote Similarity 0.6069 NPC285343
Remote Similarity 0.6069 NPC28945
Remote Similarity 0.6069 NPC235685
Remote Similarity 0.6068 NPC295158
Remote Similarity 0.6067 NPC93390
Remote Similarity 0.6063 NPC209362
Remote Similarity 0.6062 NPC477177
Remote Similarity 0.6062 NPC475969
Remote Similarity 0.6062 NPC49217
Remote Similarity 0.6062 NPC475859
Remote Similarity 0.6062 NPC474877
Remote Similarity 0.6058 NPC212213
Remote Similarity 0.6057 NPC54420
Remote Similarity 0.6053 NPC273532
Remote Similarity 0.605 NPC47190
Remote Similarity 0.6047 NPC269270
Remote Similarity 0.6045 NPC63971
Remote Similarity 0.6045 NPC70406
Remote Similarity 0.6045 NPC217021
Remote Similarity 0.6045 NPC470679
Remote Similarity 0.6045 NPC91868
Remote Similarity 0.6042 NPC472116
Remote Similarity 0.6041 NPC132539
Remote Similarity 0.6038 NPC39092
Remote Similarity 0.6038 NPC279189
Remote Similarity 0.6038 NPC200553
Remote Similarity 0.6038 NPC165743
Remote Similarity 0.6033 NPC293917
Remote Similarity 0.6032 NPC476524
Remote Similarity 0.6029 NPC53534
Remote Similarity 0.6024 NPC276657
Remote Similarity 0.6017 NPC157583
Remote Similarity 0.6017 NPC17059
Remote Similarity 0.6017 NPC237188
Remote Similarity 0.6016 NPC64216
Remote Similarity 0.6016 NPC478157
Remote Similarity 0.6015 NPC63279
Remote Similarity 0.6008 NPC252338
Remote Similarity 0.6007 NPC258048
Remote Similarity 0.6 NPC133003
Remote Similarity 0.6 NPC75634
Remote Similarity 0.6 NPC260434
Remote Similarity 0.6 NPC478185
Remote Similarity 0.6 NPC473878
Remote Similarity 0.6 NPC135950
Remote Similarity 0.5992 NPC473666
Remote Similarity 0.5992 NPC244741
Remote Similarity 0.5992 NPC131887

Drug Structure

External Identifiers

TTD   DIB011688
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  549.17
ALogP  -0.3126
MLogP  3
XLogP  8.147
HDA  10
HBD  2
Rotatable Bonds  15
TPSA  131.06
RO5 Violation  1