Drug Information

Drug ID:  NPD9694
Drug Name:  PARP inhibitors, Crimson Pharmaceutical
Molecular Formula:  C9H6INO2
Canonical SMILES:  O=c1ccc2c(o1)ccc(c2I)N
Standard InCHI:  InChI=1S/C9H6INO2/c10-9-5-1-4-8(12)13-7(5)3-2-6(9)11/h1-4H,11H2
Standard InCHIKey:  WWRAFPGUBABZSD-UHFFFAOYSA-N
Max Developmental Stage:  Discovery
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD9694

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 0.7559 NPC139891
Intermediate Similarity 0.7397 NPC316574
Intermediate Similarity 0.7388 NPC222982
Intermediate Similarity 0.7197 NPC149545
Intermediate Similarity 0.7164 NPC266116
Intermediate Similarity 0.7143 NPC141068
Intermediate Similarity 0.7099 NPC314861
Intermediate Similarity 0.7059 NPC87563
Intermediate Similarity 0.7007 NPC208022
Remote Similarity 0.6957 NPC163398
Remote Similarity 0.6957 NPC128633
Remote Similarity 0.6957 NPC231862
Remote Similarity 0.6954 NPC181526
Remote Similarity 0.6914 NPC57105
Remote Similarity 0.6887 NPC476475
Remote Similarity 0.6883 NPC323798
Remote Similarity 0.6861 NPC264782
Remote Similarity 0.6857 NPC152306
Remote Similarity 0.6857 NPC265547
Remote Similarity 0.6857 NPC229353
Remote Similarity 0.6849 NPC122235
Remote Similarity 0.6842 NPC314252
Remote Similarity 0.6835 NPC33717
Remote Similarity 0.6809 NPC298796
Remote Similarity 0.6809 NPC281356
Remote Similarity 0.6806 NPC226794
Remote Similarity 0.6805 NPC315631
Remote Similarity 0.6791 NPC186469
Remote Similarity 0.6767 NPC128730
Remote Similarity 0.6767 NPC227255
Remote Similarity 0.6765 NPC226914
Remote Similarity 0.6761 NPC14177
Remote Similarity 0.6761 NPC247553
Remote Similarity 0.6738 NPC96705
Remote Similarity 0.6733 NPC297584
Remote Similarity 0.6718 NPC107101
Remote Similarity 0.6716 NPC176971
Remote Similarity 0.6715 NPC233238
Remote Similarity 0.6713 NPC163200
Remote Similarity 0.6713 NPC180006
Remote Similarity 0.6713 NPC235190
Remote Similarity 0.6713 NPC307253
Remote Similarity 0.6713 NPC319378
Remote Similarity 0.6713 NPC302107
Remote Similarity 0.6692 NPC109637
Remote Similarity 0.6687 NPC127362
Remote Similarity 0.6686 NPC288305
Remote Similarity 0.6667 NPC183154
Remote Similarity 0.6667 NPC263754
Remote Similarity 0.6667 NPC144418
Remote Similarity 0.6667 NPC157473
Remote Similarity 0.6667 NPC475411
Remote Similarity 0.6667 NPC151530
Remote Similarity 0.6667 NPC307425
Remote Similarity 0.6667 NPC292143
Remote Similarity 0.6667 NPC139506
Remote Similarity 0.6646 NPC93653
Remote Similarity 0.6645 NPC301702
Remote Similarity 0.6643 NPC474874
Remote Similarity 0.6643 NPC193193
Remote Similarity 0.6643 NPC31314
Remote Similarity 0.6627 NPC204179
Remote Similarity 0.6623 NPC318028
Remote Similarity 0.6623 NPC328137
Remote Similarity 0.6623 NPC259800
Remote Similarity 0.6623 NPC317741
Remote Similarity 0.6623 NPC105541
Remote Similarity 0.6623 NPC282087
Remote Similarity 0.6623 NPC318984
Remote Similarity 0.6623 NPC241086
Remote Similarity 0.6621 NPC257188
Remote Similarity 0.6621 NPC96286
Remote Similarity 0.6621 NPC13007
Remote Similarity 0.6621 NPC248429
Remote Similarity 0.6619 NPC90903
Remote Similarity 0.6619 NPC26524
Remote Similarity 0.6617 NPC179686
Remote Similarity 0.6597 NPC318357
Remote Similarity 0.6591 NPC70201
Remote Similarity 0.6575 NPC154176
Remote Similarity 0.6575 NPC273772
Remote Similarity 0.6575 NPC315632
Remote Similarity 0.6575 NPC472518
Remote Similarity 0.6575 NPC109675
Remote Similarity 0.6575 NPC290605
Remote Similarity 0.6575 NPC173350
Remote Similarity 0.6573 NPC98748
Remote Similarity 0.6567 NPC283546
Remote Similarity 0.6552 NPC469831
Remote Similarity 0.6552 NPC52247
Remote Similarity 0.655 NPC8467
Remote Similarity 0.6547 NPC280760
Remote Similarity 0.6545 NPC306366
Remote Similarity 0.6541 NPC84325
Remote Similarity 0.6531 NPC73413
Remote Similarity 0.6531 NPC111347
Remote Similarity 0.6531 NPC27671
Remote Similarity 0.6531 NPC201667
Remote Similarity 0.6528 NPC230951
Remote Similarity 0.6522 NPC473809
Remote Similarity 0.6519 NPC473393
Remote Similarity 0.6519 NPC473855
Remote Similarity 0.6516 NPC160747
Remote Similarity 0.6516 NPC197239
Remote Similarity 0.6516 NPC326860
Remote Similarity 0.6509 NPC471778
Remote Similarity 0.6507 NPC27198
Remote Similarity 0.6507 NPC151237
Remote Similarity 0.6496 NPC291837
Remote Similarity 0.6496 NPC97811
Remote Similarity 0.649 NPC313466
Remote Similarity 0.6486 NPC244495
Remote Similarity 0.6486 NPC250476
Remote Similarity 0.6486 NPC471827
Remote Similarity 0.6486 NPC471828
Remote Similarity 0.6486 NPC93219
Remote Similarity 0.6483 NPC322569
Remote Similarity 0.6478 NPC17760
Remote Similarity 0.6471 NPC326447
Remote Similarity 0.6463 NPC315807
Remote Similarity 0.6463 NPC248786
Remote Similarity 0.6458 NPC264976
Remote Similarity 0.6449 NPC259554
Remote Similarity 0.6444 NPC2518
Remote Similarity 0.6443 NPC188327
Remote Similarity 0.6443 NPC471826
Remote Similarity 0.6443 NPC234109
Remote Similarity 0.6438 NPC187868
Remote Similarity 0.6437 NPC70092
Remote Similarity 0.6434 NPC45104
Remote Similarity 0.6429 NPC108847
Remote Similarity 0.6429 NPC199462
Remote Similarity 0.6424 NPC231382
Remote Similarity 0.6424 NPC473987
Remote Similarity 0.642 NPC40209
Remote Similarity 0.6419 NPC107846
Remote Similarity 0.6419 NPC291899
Remote Similarity 0.6419 NPC89630
Remote Similarity 0.6419 NPC470008
Remote Similarity 0.6419 NPC229113
Remote Similarity 0.6416 NPC127082
Remote Similarity 0.6414 NPC150323
Remote Similarity 0.6414 NPC130931
Remote Similarity 0.6407 NPC257763
Remote Similarity 0.6407 NPC475983
Remote Similarity 0.6407 NPC199737
Remote Similarity 0.6403 NPC88868
Remote Similarity 0.6403 NPC231251
Remote Similarity 0.6403 NPC25067
Remote Similarity 0.64 NPC258567
Remote Similarity 0.64 NPC243688
Remote Similarity 0.64 NPC224774
Remote Similarity 0.64 NPC121740
Remote Similarity 0.6397 NPC288760
Remote Similarity 0.6397 NPC42383
Remote Similarity 0.6395 NPC311219
Remote Similarity 0.6393 NPC314948
Remote Similarity 0.6393 NPC478049
Remote Similarity 0.6391 NPC471652
Remote Similarity 0.6389 NPC32298
Remote Similarity 0.6376 NPC168259
Remote Similarity 0.6376 NPC165556
Remote Similarity 0.6369 NPC314113
Remote Similarity 0.6364 NPC173295
Remote Similarity 0.6364 NPC470860
Remote Similarity 0.6358 NPC199204
Remote Similarity 0.6358 NPC472519
Remote Similarity 0.6358 NPC185066
Remote Similarity 0.6358 NPC469453
Remote Similarity 0.6358 NPC157212
Remote Similarity 0.6357 NPC21890
Remote Similarity 0.6346 NPC319645
Remote Similarity 0.6345 NPC54243
Remote Similarity 0.6329 NPC476462
Remote Similarity 0.6328 NPC469829
Remote Similarity 0.6327 NPC211992
Remote Similarity 0.6322 NPC9475
Remote Similarity 0.6319 NPC217423
Remote Similarity 0.6319 NPC471825
Remote Similarity 0.6316 NPC175298
Remote Similarity 0.6316 NPC123127
Remote Similarity 0.6316 NPC168710
Remote Similarity 0.6316 NPC474289
Remote Similarity 0.6316 NPC27239
Remote Similarity 0.6316 NPC95755
Remote Similarity 0.6316 NPC238309
Remote Similarity 0.6294 NPC188907
Remote Similarity 0.6292 NPC313886
Remote Similarity 0.6291 NPC142087
Remote Similarity 0.6291 NPC161322
Remote Similarity 0.6291 NPC95034
Remote Similarity 0.6284 NPC150214
Remote Similarity 0.6282 NPC43218
Remote Similarity 0.6279 NPC310894
Remote Similarity 0.6277 NPC238115
Remote Similarity 0.6276 NPC152159
Remote Similarity 0.6276 NPC124916
Remote Similarity 0.6275 NPC240722
Remote Similarity 0.6275 NPC19242
Remote Similarity 0.6275 NPC80170

Drug Structure

External Identifiers

TTD   DIB002742
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  286.94
ALogP  0.9402
MLogP  2.01
XLogP  2.099
HDA  2
HBD  1
Rotatable Bonds  2
TPSA  52.32
RO5 Violation  0