Drug Information

Drug ID:  NPD6954
Drug Name:  LY-686017
Molecular Formula:  C28H16ClF6N5O
Canonical SMILES:  Clc1ccccc1C(=O)c1cccnc1c1nnn(c1c1ccncc1)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Standard InCHI:  InChI=1S/C28H16ClF6N5O/c29-22-6-2-1-4-20(22)26(41)21-5-3-9-37-23(21)24-25(17-7-10-36-11-8-17)40(39-38-24)15-16-12-18(27(30,31)32)14-19(13-16)28(33,34)35/h1-14H,15H2
Standard InCHIKey:  CAVRKWRKTNINFF-UHFFFAOYSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD6954

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 0.7871 NPC128244
Intermediate Similarity 0.7512 NPC326422
Intermediate Similarity 0.7441 NPC317701
Intermediate Similarity 0.7387 NPC237188
Intermediate Similarity 0.73 NPC157583
Intermediate Similarity 0.7296 NPC56233
Intermediate Similarity 0.7277 NPC191415
Intermediate Similarity 0.7228 NPC73994
Intermediate Similarity 0.7212 NPC216550
Intermediate Similarity 0.7206 NPC467063
Intermediate Similarity 0.7177 NPC304203
Intermediate Similarity 0.7156 NPC167710
Intermediate Similarity 0.715 NPC252572
Intermediate Similarity 0.7129 NPC272458
Intermediate Similarity 0.7115 NPC324091
Intermediate Similarity 0.7107 NPC265100
Intermediate Similarity 0.7081 NPC476460
Intermediate Similarity 0.7073 NPC102755
Intermediate Similarity 0.7067 NPC255909
Intermediate Similarity 0.7044 NPC83774
Intermediate Similarity 0.7042 NPC474916
Intermediate Similarity 0.7039 NPC477003
Intermediate Similarity 0.703 NPC471579
Remote Similarity 0.6986 NPC103119
Remote Similarity 0.6977 NPC121327
Remote Similarity 0.6976 NPC61011
Remote Similarity 0.6961 NPC284775
Remote Similarity 0.6935 NPC478182
Remote Similarity 0.693 NPC81535
Remote Similarity 0.6915 NPC70949
Remote Similarity 0.6912 NPC143977
Remote Similarity 0.6909 NPC116555
Remote Similarity 0.6895 NPC472064
Remote Similarity 0.6889 NPC267811
Remote Similarity 0.6884 NPC478185
Remote Similarity 0.6884 NPC34837
Remote Similarity 0.6875 NPC46895
Remote Similarity 0.6869 NPC293487
Remote Similarity 0.6869 NPC477591
Remote Similarity 0.6863 NPC469529
Remote Similarity 0.6852 NPC237414
Remote Similarity 0.685 NPC478184
Remote Similarity 0.6842 NPC308931
Remote Similarity 0.6842 NPC99939
Remote Similarity 0.6829 NPC151635
Remote Similarity 0.681 NPC17273
Remote Similarity 0.681 NPC141612
Remote Similarity 0.681 NPC135601
Remote Similarity 0.68 NPC242116
Remote Similarity 0.6783 NPC229893
Remote Similarity 0.6782 NPC478183
Remote Similarity 0.6762 NPC133003
Remote Similarity 0.6742 NPC472065
Remote Similarity 0.6713 NPC102592
Remote Similarity 0.6713 NPC79356
Remote Similarity 0.6713 NPC472116
Remote Similarity 0.6701 NPC70406
Remote Similarity 0.67 NPC114637
Remote Similarity 0.67 NPC80681
Remote Similarity 0.6683 NPC271797
Remote Similarity 0.6683 NPC21174
Remote Similarity 0.6683 NPC317105
Remote Similarity 0.6682 NPC328318
Remote Similarity 0.6682 NPC106824
Remote Similarity 0.6682 NPC472062
Remote Similarity 0.6682 NPC328596
Remote Similarity 0.6682 NPC472063
Remote Similarity 0.6682 NPC472069
Remote Similarity 0.6667 NPC27041
Remote Similarity 0.6667 NPC238457
Remote Similarity 0.665 NPC42372
Remote Similarity 0.665 NPC313889
Remote Similarity 0.665 NPC477887
Remote Similarity 0.6635 NPC21429
Remote Similarity 0.6634 NPC32534
Remote Similarity 0.6634 NPC194881
Remote Similarity 0.6622 NPC327592
Remote Similarity 0.6621 NPC284338
Remote Similarity 0.6621 NPC477004
Remote Similarity 0.6619 NPC470677
Remote Similarity 0.6616 NPC217021
Remote Similarity 0.6616 NPC470679
Remote Similarity 0.6606 NPC134657
Remote Similarity 0.6592 NPC317373
Remote Similarity 0.6587 NPC280852
Remote Similarity 0.6583 NPC325903
Remote Similarity 0.6583 NPC251391
Remote Similarity 0.6573 NPC62749
Remote Similarity 0.6566 NPC40070
Remote Similarity 0.6564 NPC473218
Remote Similarity 0.6564 NPC470702
Remote Similarity 0.6553 NPC91895
Remote Similarity 0.655 NPC229055
Remote Similarity 0.6548 NPC470111
Remote Similarity 0.6547 NPC88115
Remote Similarity 0.6547 NPC472259
Remote Similarity 0.6538 NPC297034
Remote Similarity 0.6538 NPC293216
Remote Similarity 0.6535 NPC470703
Remote Similarity 0.6532 NPC106757
Remote Similarity 0.6532 NPC57398
Remote Similarity 0.653 NPC227582
Remote Similarity 0.6524 NPC12649
Remote Similarity 0.6513 NPC935
Remote Similarity 0.6513 NPC267078
Remote Similarity 0.6507 NPC237740
Remote Similarity 0.6504 NPC472070
Remote Similarity 0.6495 NPC118084
Remote Similarity 0.6493 NPC24864
Remote Similarity 0.6485 NPC474357
Remote Similarity 0.6482 NPC473878
Remote Similarity 0.6479 NPC258480
Remote Similarity 0.6471 NPC74413
Remote Similarity 0.6463 NPC221100
Remote Similarity 0.6463 NPC234078
Remote Similarity 0.6453 NPC474492
Remote Similarity 0.645 NPC470233
Remote Similarity 0.6447 NPC86288
Remote Similarity 0.6447 NPC72956
Remote Similarity 0.6447 NPC467188
Remote Similarity 0.6444 NPC207686
Remote Similarity 0.6443 NPC32002
Remote Similarity 0.6443 NPC315348
Remote Similarity 0.6441 NPC252338
Remote Similarity 0.6436 NPC476464
Remote Similarity 0.6432 NPC123906
Remote Similarity 0.6432 NPC117027
Remote Similarity 0.6432 NPC470205
Remote Similarity 0.6423 NPC178858
Remote Similarity 0.6422 NPC473310
Remote Similarity 0.6422 NPC470680
Remote Similarity 0.6422 NPC100104
Remote Similarity 0.6422 NPC47190
Remote Similarity 0.6419 NPC6865
Remote Similarity 0.6419 NPC318299
Remote Similarity 0.6419 NPC153980
Remote Similarity 0.6414 NPC63545
Remote Similarity 0.6408 NPC115232
Remote Similarity 0.6407 NPC322064
Remote Similarity 0.6402 NPC470323
Remote Similarity 0.6396 NPC220797
Remote Similarity 0.6396 NPC475914
Remote Similarity 0.6396 NPC268744
Remote Similarity 0.6396 NPC474318
Remote Similarity 0.6396 NPC201266
Remote Similarity 0.6396 NPC153123
Remote Similarity 0.6391 NPC317752
Remote Similarity 0.6388 NPC266249
Remote Similarity 0.6384 NPC260900
Remote Similarity 0.6382 NPC179787
Remote Similarity 0.6382 NPC201380
Remote Similarity 0.6382 NPC105811
Remote Similarity 0.6382 NPC469811
Remote Similarity 0.6379 NPC101350
Remote Similarity 0.6368 NPC166209
Remote Similarity 0.6368 NPC13456
Remote Similarity 0.6368 NPC77241
Remote Similarity 0.6368 NPC269203
Remote Similarity 0.6364 NPC202812
Remote Similarity 0.635 NPC321911
Remote Similarity 0.6349 NPC53534
Remote Similarity 0.6348 NPC471194
Remote Similarity 0.6348 NPC471193
Remote Similarity 0.6345 NPC476491
Remote Similarity 0.6343 NPC66210
Remote Similarity 0.6338 NPC15840
Remote Similarity 0.6338 NPC477042
Remote Similarity 0.6338 NPC88110
Remote Similarity 0.6337 NPC138842
Remote Similarity 0.6337 NPC235685
Remote Similarity 0.6336 NPC471192
Remote Similarity 0.6332 NPC478186
Remote Similarity 0.6332 NPC123839
Remote Similarity 0.633 NPC231536
Remote Similarity 0.633 NPC154339
Remote Similarity 0.6324 NPC76982
Remote Similarity 0.6316 NPC471943
Remote Similarity 0.6316 NPC116961
Remote Similarity 0.6311 NPC470203
Remote Similarity 0.6311 NPC225018
Remote Similarity 0.6309 NPC469727
Remote Similarity 0.6307 NPC279189
Remote Similarity 0.6307 NPC200553
Remote Similarity 0.6298 NPC323969
Remote Similarity 0.6296 NPC282103
Remote Similarity 0.6287 NPC472260
Remote Similarity 0.6284 NPC473666
Remote Similarity 0.6279 NPC243058
Remote Similarity 0.6278 NPC265576
Remote Similarity 0.6277 NPC118940
Remote Similarity 0.6269 NPC102664
Remote Similarity 0.6266 NPC119006
Remote Similarity 0.6266 NPC267853
Remote Similarity 0.6266 NPC477112
Remote Similarity 0.6262 NPC122141
Remote Similarity 0.6262 NPC470204
Remote Similarity 0.6261 NPC309845
Remote Similarity 0.6256 NPC472112
Remote Similarity 0.6256 NPC251722
Remote Similarity 0.6256 NPC161861

Drug Structure

External Identifiers

TTD   DIB010148
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  587.09
ALogP  2.7015
MLogP  3.11
XLogP  8.447
HDA  6
HBD  0
Rotatable Bonds  15
TPSA  73.56
RO5 Violation  1