Drug Information

Drug ID:  NPD2322
Drug Name:  trypanocidal compounds (human African trypanosomiasis), SCYNEXIS/DNDi/Pace University/Anacor Pharmaceuticals
Molecular Formula:  C17H14BF4NO3
Canonical SMILES:  Fc1ccc(c(c1)C(F)(F)F)C(=Nc1ccc2c(c1)B(O)OC2(C)C)O
Standard InCHI:  InChI=1S/C17H14BF4NO3/c1-16(2)12-6-4-10(8-14(12)18(25)26-16)23-15(24)11-5-3-9(19)7-13(11)17(20,21)22/h3-8,25H,1-2H3,(H,23,24)
Standard InCHIKey:  PTYGDEXEGLDNAZ-UHFFFAOYSA-N
Max Developmental Stage:  Discovery
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD2322

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 0.75 NPC147957
Intermediate Similarity 0.7482 NPC259098
Intermediate Similarity 0.7482 NPC197680
Intermediate Similarity 0.7266 NPC325013
Intermediate Similarity 0.709 NPC205652
Intermediate Similarity 0.709 NPC470550
Intermediate Similarity 0.7077 NPC37584
Remote Similarity 0.6986 NPC184437
Remote Similarity 0.6901 NPC205946
Remote Similarity 0.6899 NPC178681
Remote Similarity 0.6794 NPC211551
Remote Similarity 0.6733 NPC166667
Remote Similarity 0.6709 NPC184161
Remote Similarity 0.6708 NPC291359
Remote Similarity 0.6707 NPC19555
Remote Similarity 0.6644 NPC101372
Remote Similarity 0.6641 NPC33168
Remote Similarity 0.6626 NPC476231
Remote Similarity 0.6623 NPC126637
Remote Similarity 0.6597 NPC317758
Remote Similarity 0.6584 NPC10730
Remote Similarity 0.6584 NPC10875
Remote Similarity 0.6556 NPC159589
Remote Similarity 0.6552 NPC474926
Remote Similarity 0.655 NPC265383
Remote Similarity 0.6544 NPC9336
Remote Similarity 0.6519 NPC153690
Remote Similarity 0.6512 NPC260118
Remote Similarity 0.651 NPC476687
Remote Similarity 0.651 NPC476689
Remote Similarity 0.651 NPC476685
Remote Similarity 0.6486 NPC226662
Remote Similarity 0.6474 NPC192939
Remote Similarity 0.6474 NPC215747
Remote Similarity 0.6474 NPC311936
Remote Similarity 0.6463 NPC476950
Remote Similarity 0.6456 NPC254798
Remote Similarity 0.6452 NPC198747
Remote Similarity 0.6444 NPC76327
Remote Similarity 0.6443 NPC316746
Remote Similarity 0.6439 NPC318154
Remote Similarity 0.6437 NPC119579
Remote Similarity 0.6429 NPC243162
Remote Similarity 0.6429 NPC78154
Remote Similarity 0.6429 NPC472243
Remote Similarity 0.6429 NPC257354
Remote Similarity 0.6406 NPC476483
Remote Similarity 0.6406 NPC471309
Remote Similarity 0.64 NPC28425
Remote Similarity 0.6398 NPC219383
Remote Similarity 0.6389 NPC273830
Remote Similarity 0.6387 NPC314113
Remote Similarity 0.638 NPC141353
Remote Similarity 0.6369 NPC472103
Remote Similarity 0.635 NPC255721
Remote Similarity 0.6348 NPC296742
Remote Similarity 0.6346 NPC472241
Remote Similarity 0.6345 NPC109151
Remote Similarity 0.6333 NPC314098
Remote Similarity 0.6328 NPC69213
Remote Similarity 0.6319 NPC150323
Remote Similarity 0.6312 NPC237649
Remote Similarity 0.6312 NPC222982
Remote Similarity 0.6312 NPC300596
Remote Similarity 0.631 NPC278887
Remote Similarity 0.6307 NPC276060
Remote Similarity 0.6306 NPC60553
Remote Similarity 0.6301 NPC88363
Remote Similarity 0.6294 NPC158129
Remote Similarity 0.6292 NPC224293
Remote Similarity 0.6292 NPC246700
Remote Similarity 0.6291 NPC313466
Remote Similarity 0.6289 NPC472100
Remote Similarity 0.6287 NPC476118
Remote Similarity 0.628 NPC477889
Remote Similarity 0.6279 NPC168153
Remote Similarity 0.6277 NPC96224
Remote Similarity 0.6277 NPC24101
Remote Similarity 0.6266 NPC477890
Remote Similarity 0.6257 NPC112676
Remote Similarity 0.625 NPC190007
Remote Similarity 0.625 NPC43275
Remote Similarity 0.625 NPC3202
Remote Similarity 0.6242 NPC470090
Remote Similarity 0.6236 NPC180253
Remote Similarity 0.6236 NPC219170
Remote Similarity 0.6235 NPC322283
Remote Similarity 0.6226 NPC472242
Remote Similarity 0.622 NPC176858
Remote Similarity 0.622 NPC470877
Remote Similarity 0.6215 NPC94943
Remote Similarity 0.6207 NPC126515
Remote Similarity 0.6207 NPC274002
Remote Similarity 0.6207 NPC472331
Remote Similarity 0.6202 NPC265521
Remote Similarity 0.6201 NPC22928
Remote Similarity 0.6193 NPC212535
Remote Similarity 0.619 NPC471315
Remote Similarity 0.619 NPC159319
Remote Similarity 0.619 NPC471314
Remote Similarity 0.6187 NPC474149
Remote Similarity 0.6172 NPC471307
Remote Similarity 0.6172 NPC159178
Remote Similarity 0.6172 NPC191444
Remote Similarity 0.6172 NPC172128
Remote Similarity 0.6172 NPC78041
Remote Similarity 0.6172 NPC74936
Remote Similarity 0.6172 NPC209764
Remote Similarity 0.6172 NPC141139
Remote Similarity 0.6172 NPC121872
Remote Similarity 0.617 NPC474544
Remote Similarity 0.617 NPC1986
Remote Similarity 0.6168 NPC235628
Remote Similarity 0.6163 NPC474409
Remote Similarity 0.6163 NPC471294
Remote Similarity 0.6163 NPC34508
Remote Similarity 0.6154 NPC153007
Remote Similarity 0.6154 NPC82963
Remote Similarity 0.6149 NPC315829
Remote Similarity 0.6149 NPC161292
Remote Similarity 0.6141 NPC153042
Remote Similarity 0.614 NPC288430
Remote Similarity 0.6131 NPC191863
Remote Similarity 0.6131 NPC289776
Remote Similarity 0.6131 NPC133470
Remote Similarity 0.6131 NPC231705
Remote Similarity 0.6129 NPC15839
Remote Similarity 0.6127 NPC475594
Remote Similarity 0.6124 NPC476319
Remote Similarity 0.612 NPC29472
Remote Similarity 0.6115 NPC292758
Remote Similarity 0.6115 NPC65855
Remote Similarity 0.6115 NPC258056
Remote Similarity 0.6114 NPC270009
Remote Similarity 0.6111 NPC128751
Remote Similarity 0.6111 NPC38458
Remote Similarity 0.6111 NPC311737
Remote Similarity 0.6108 NPC103250
Remote Similarity 0.6104 NPC132847
Remote Similarity 0.6098 NPC133050
Remote Similarity 0.6095 NPC32028
Remote Similarity 0.6093 NPC150863
Remote Similarity 0.6093 NPC278451
Remote Similarity 0.6092 NPC56618
Remote Similarity 0.6092 NPC134586
Remote Similarity 0.6092 NPC475607
Remote Similarity 0.6087 NPC142297
Remote Similarity 0.6084 NPC477156
Remote Similarity 0.6084 NPC477157
Remote Similarity 0.6082 NPC44161
Remote Similarity 0.608 NPC95429
Remote Similarity 0.6077 NPC106833
Remote Similarity 0.6077 NPC469497
Remote Similarity 0.6067 NPC314278
Remote Similarity 0.6067 NPC278097
Remote Similarity 0.6063 NPC473031
Remote Similarity 0.6061 NPC3371
Remote Similarity 0.6057 NPC474081
Remote Similarity 0.6057 NPC211997
Remote Similarity 0.6056 NPC187036
Remote Similarity 0.6048 NPC153694
Remote Similarity 0.6048 NPC211525
Remote Similarity 0.6047 NPC280548
Remote Similarity 0.6047 NPC477888
Remote Similarity 0.6038 NPC285016
Remote Similarity 0.6036 NPC315214
Remote Similarity 0.6036 NPC47298
Remote Similarity 0.6036 NPC16667
Remote Similarity 0.6029 NPC178902
Remote Similarity 0.6025 NPC470824
Remote Similarity 0.6024 NPC114808
Remote Similarity 0.6023 NPC72980
Remote Similarity 0.6023 NPC472443
Remote Similarity 0.6016 NPC262393
Remote Similarity 0.6016 NPC30445
Remote Similarity 0.6015 NPC311242
Remote Similarity 0.6014 NPC118202
Remote Similarity 0.6013 NPC242933
Remote Similarity 0.6011 NPC294244
Remote Similarity 0.6 NPC469457
Remote Similarity 0.6 NPC473922
Remote Similarity 0.6 NPC153769
Remote Similarity 0.6 NPC146703
Remote Similarity 0.6 NPC288785
Remote Similarity 0.6 NPC472414
Remote Similarity 0.6 NPC288943
Remote Similarity 0.6 NPC4974
Remote Similarity 0.5989 NPC478032
Remote Similarity 0.5988 NPC285469
Remote Similarity 0.5988 NPC184476
Remote Similarity 0.5987 NPC295478
Remote Similarity 0.5987 NPC71271
Remote Similarity 0.5986 NPC317564
Remote Similarity 0.5985 NPC58674
Remote Similarity 0.5984 NPC203076
Remote Similarity 0.5984 NPC474211
Remote Similarity 0.5977 NPC259545
Remote Similarity 0.5976 NPC306366
Remote Similarity 0.5976 NPC124005
Remote Similarity 0.5976 NPC288445

Drug Structure

External Identifiers

TTD   DIB014268
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  367.10
ALogP  1.4759
MLogP  2.34
XLogP  5.34
HDA  4
HBD  2
Rotatable Bonds  11
TPSA  62.05
RO5 Violation  1