Drug Information

Drug ID:  NPD7850
Drug Name:  UK-74505
Molecular Formula:  C34H29ClN6O3
Canonical SMILES:  CCOC(=O)C1=C(NC(=C(C1c1ccccc1Cl)C(=Nc1ccccn1)O)C)c1ccc(cc1)n1c(C)nc2c1ccnc2
Standard InCHI:  InChI=1S/C34H29ClN6O3/c1-4-44-34(43)31-30(24-9-5-6-10-25(24)35)29(33(42)40-28-11-7-8-17-37-28)20(2)38-32(31)22-12-14-23(15-13-22)41-21(3)39-26-19-36-18-16-27(26)41/h5-19,30,38H,4H2,1-3H3,(H,37,40,42)
Standard InCHIKey:  ODRYSCQFUGFOSU-UHFFFAOYSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD7850

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 0.7143 NPC221100
Intermediate Similarity 0.7143 NPC234078
Intermediate Similarity 0.7064 NPC238457
Remote Similarity 0.691 NPC474916
Remote Similarity 0.6872 NPC177996
Remote Similarity 0.6872 NPC147983
Remote Similarity 0.6824 NPC245916
Remote Similarity 0.6816 NPC317054
Remote Similarity 0.6813 NPC116622
Remote Similarity 0.68 NPC476491
Remote Similarity 0.6776 NPC267811
Remote Similarity 0.675 NPC243850
Remote Similarity 0.6722 NPC116555
Remote Similarity 0.6721 NPC282247
Remote Similarity 0.668 NPC153980
Remote Similarity 0.668 NPC295452
Remote Similarity 0.668 NPC6865
Remote Similarity 0.668 NPC171393
Remote Similarity 0.6667 NPC471192
Remote Similarity 0.6653 NPC317752
Remote Similarity 0.6639 NPC72956
Remote Similarity 0.6638 NPC220151
Remote Similarity 0.6638 NPC19692
Remote Similarity 0.6629 NPC63109
Remote Similarity 0.6614 NPC130570
Remote Similarity 0.6613 NPC473310
Remote Similarity 0.6612 NPC471603
Remote Similarity 0.6612 NPC318299
Remote Similarity 0.6604 NPC74619
Remote Similarity 0.6601 NPC107160
Remote Similarity 0.6598 NPC123839
Remote Similarity 0.6569 NPC294909
Remote Similarity 0.6569 NPC312870
Remote Similarity 0.6569 NPC128265
Remote Similarity 0.6569 NPC254240
Remote Similarity 0.6569 NPC199851
Remote Similarity 0.6555 NPC265576
Remote Similarity 0.6552 NPC62749
Remote Similarity 0.6546 NPC281049
Remote Similarity 0.6545 NPC471194
Remote Similarity 0.6545 NPC471193
Remote Similarity 0.6543 NPC150447
Remote Similarity 0.6542 NPC54537
Remote Similarity 0.6535 NPC475258
Remote Similarity 0.6523 NPC315062
Remote Similarity 0.6516 NPC266249
Remote Similarity 0.6512 NPC158055
Remote Similarity 0.651 NPC33949
Remote Similarity 0.6502 NPC317373
Remote Similarity 0.6496 NPC63199
Remote Similarity 0.6496 NPC196251
Remote Similarity 0.6496 NPC102338
Remote Similarity 0.6496 NPC111602
Remote Similarity 0.6484 NPC69843
Remote Similarity 0.6478 NPC118940
Remote Similarity 0.6478 NPC24864
Remote Similarity 0.6468 NPC471506
Remote Similarity 0.6466 NPC467063
Remote Similarity 0.6461 NPC327592
Remote Similarity 0.6459 NPC21461
Remote Similarity 0.6452 NPC54744
Remote Similarity 0.6448 NPC316411
Remote Similarity 0.6446 NPC57398
Remote Similarity 0.644 NPC469727
Remote Similarity 0.6437 NPC54981
Remote Similarity 0.6434 NPC267078
Remote Similarity 0.6434 NPC475288
Remote Similarity 0.6434 NPC89987
Remote Similarity 0.6434 NPC935
Remote Similarity 0.6431 NPC909
Remote Similarity 0.6431 NPC132631
Remote Similarity 0.6431 NPC103687
Remote Similarity 0.6431 NPC475338
Remote Similarity 0.6426 NPC175474
Remote Similarity 0.6426 NPC472289
Remote Similarity 0.6417 NPC64216
Remote Similarity 0.6417 NPC229893
Remote Similarity 0.6415 NPC469734
Remote Similarity 0.6409 NPC474357
Remote Similarity 0.6406 NPC192712
Remote Similarity 0.6406 NPC476492
Remote Similarity 0.6406 NPC187145
Remote Similarity 0.6395 NPC267853
Remote Similarity 0.6393 NPC473376
Remote Similarity 0.639 NPC192674
Remote Similarity 0.6385 NPC182222
Remote Similarity 0.6381 NPC156003
Remote Similarity 0.6379 NPC328596
Remote Similarity 0.6379 NPC476874
Remote Similarity 0.6379 NPC328318
Remote Similarity 0.6376 NPC469938
Remote Similarity 0.6375 NPC27041
Remote Similarity 0.6371 NPC244897
Remote Similarity 0.6368 NPC280290
Remote Similarity 0.6364 NPC121327
Remote Similarity 0.6364 NPC213468
Remote Similarity 0.636 NPC478157
Remote Similarity 0.6356 NPC478158
Remote Similarity 0.6356 NPC321708
Remote Similarity 0.6356 NPC478184
Remote Similarity 0.6353 NPC476817
Remote Similarity 0.6351 NPC477633
Remote Similarity 0.635 NPC471614
Remote Similarity 0.6349 NPC212213
Remote Similarity 0.6349 NPC239954
Remote Similarity 0.6349 NPC67288
Remote Similarity 0.6345 NPC472113
Remote Similarity 0.6341 NPC473362
Remote Similarity 0.6341 NPC166492
Remote Similarity 0.634 NPC66210
Remote Similarity 0.6332 NPC160666
Remote Similarity 0.6332 NPC470323
Remote Similarity 0.6328 NPC125597
Remote Similarity 0.6325 NPC285923
Remote Similarity 0.6324 NPC52254
Remote Similarity 0.6324 NPC250178
Remote Similarity 0.6322 NPC81535
Remote Similarity 0.6321 NPC77101
Remote Similarity 0.632 NPC14325
Remote Similarity 0.632 NPC28848
Remote Similarity 0.6318 NPC478009
Remote Similarity 0.6318 NPC478010
Remote Similarity 0.6318 NPC198673
Remote Similarity 0.6316 NPC71238
Remote Similarity 0.6314 NPC472323
Remote Similarity 0.6314 NPC327095
Remote Similarity 0.6314 NPC312942
Remote Similarity 0.6311 NPC143977
Remote Similarity 0.6309 NPC71037
Remote Similarity 0.6305 NPC242923
Remote Similarity 0.6303 NPC472097
Remote Similarity 0.6302 NPC39092
Remote Similarity 0.63 NPC478006
Remote Similarity 0.6298 NPC477549
Remote Similarity 0.6296 NPC79129
Remote Similarity 0.6296 NPC49196
Remote Similarity 0.6296 NPC313985
Remote Similarity 0.6296 NPC249150
Remote Similarity 0.6296 NPC81654
Remote Similarity 0.6296 NPC195461
Remote Similarity 0.6289 NPC40455
Remote Similarity 0.6285 NPC82070
Remote Similarity 0.6283 NPC478182
Remote Similarity 0.6282 NPC472110
Remote Similarity 0.6282 NPC315467
Remote Similarity 0.6282 NPC472109
Remote Similarity 0.6281 NPC168911
Remote Similarity 0.6281 NPC52557
Remote Similarity 0.628 NPC75634
Remote Similarity 0.6279 NPC323244
Remote Similarity 0.6277 NPC280852
Remote Similarity 0.6275 NPC474905
Remote Similarity 0.6275 NPC477065
Remote Similarity 0.6275 NPC473317
Remote Similarity 0.6274 NPC28945
Remote Similarity 0.6273 NPC314882
Remote Similarity 0.6271 NPC17273
Remote Similarity 0.6271 NPC135601
Remote Similarity 0.6271 NPC141612
Remote Similarity 0.6271 NPC94752
Remote Similarity 0.627 NPC470731
Remote Similarity 0.627 NPC472027
Remote Similarity 0.627 NPC469308
Remote Similarity 0.6266 NPC15840
Remote Similarity 0.6265 NPC19170
Remote Similarity 0.6261 NPC472112
Remote Similarity 0.626 NPC327769
Remote Similarity 0.6259 NPC56271
Remote Similarity 0.6255 NPC258480
Remote Similarity 0.6255 NPC297862
Remote Similarity 0.6255 NPC21429
Remote Similarity 0.6255 NPC228835
Remote Similarity 0.6255 NPC472119
Remote Similarity 0.625 NPC326575
Remote Similarity 0.6245 NPC193761
Remote Similarity 0.6245 NPC304926
Remote Similarity 0.6245 NPC238945
Remote Similarity 0.6245 NPC476041
Remote Similarity 0.624 NPC319232
Remote Similarity 0.624 NPC24370
Remote Similarity 0.6236 NPC57453
Remote Similarity 0.6235 NPC472064
Remote Similarity 0.6235 NPC471191
Remote Similarity 0.6235 NPC472099
Remote Similarity 0.6234 NPC129909
Remote Similarity 0.6233 NPC476219
Remote Similarity 0.6231 NPC470730
Remote Similarity 0.6231 NPC477175
Remote Similarity 0.623 NPC250835
Remote Similarity 0.623 NPC477979
Remote Similarity 0.6229 NPC476341
Remote Similarity 0.6228 NPC56233
Remote Similarity 0.6225 NPC472070
Remote Similarity 0.6225 NPC477548
Remote Similarity 0.6224 NPC202812
Remote Similarity 0.622 NPC317701
Remote Similarity 0.622 NPC476115
Remote Similarity 0.622 NPC477714
Remote Similarity 0.6218 NPC61435
Remote Similarity 0.6216 NPC186351

Drug Structure

External Identifiers

TTD   DIB003540
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  604.20
ALogP  0.7247
MLogP  4.1
XLogP  8.428
HDA  9
HBD  2
Rotatable Bonds  13
TPSA  114
RO5 Violation  1