Drug Information

Drug ID:  NPD9247
Drug Name:  Iniparib
Molecular Formula:  C7H5IN2O3
Canonical SMILES:  OC(=N)c1ccc(c(c1)N(=O)=O)I
Standard InCHI:  InChI=1S/C7H5IN2O3/c8-5-2-1-4(7(9)11)3-6(5)10(12)13/h1-3H,(H2,9,11)
Standard InCHIKey:  MDOJTZQKHMAPBK-UHFFFAOYSA-N
Max Developmental Stage:  Phase 3
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD9247

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 0.8246 NPC37584
Intermediate Similarity 0.7426 NPC159722
Intermediate Similarity 0.7333 NPC44836
Intermediate Similarity 0.728 NPC222982
Intermediate Similarity 0.7244 NPC229353
Intermediate Similarity 0.7222 NPC147957
Intermediate Similarity 0.7197 NPC314278
Intermediate Similarity 0.7143 NPC178681
Intermediate Similarity 0.7101 NPC159589
Intermediate Similarity 0.7064 NPC146703
Intermediate Similarity 0.7063 NPC205652
Intermediate Similarity 0.7063 NPC470550
Remote Similarity 0.6897 NPC476483
Remote Similarity 0.6838 NPC101372
Remote Similarity 0.6812 NPC476685
Remote Similarity 0.6812 NPC476689
Remote Similarity 0.6812 NPC476687
Remote Similarity 0.6794 NPC321869
Remote Similarity 0.675 NPC323726
Remote Similarity 0.6746 NPC329358
Remote Similarity 0.6742 NPC150323
Remote Similarity 0.6742 NPC130931
Remote Similarity 0.6694 NPC70201
Remote Similarity 0.6667 NPC317872
Remote Similarity 0.6594 NPC197680
Remote Similarity 0.6594 NPC259098
Remote Similarity 0.6571 NPC313466
Remote Similarity 0.6522 NPC198747
Remote Similarity 0.6508 NPC76327
Remote Similarity 0.6496 NPC205946
Remote Similarity 0.6496 NPC325013
Remote Similarity 0.6496 NPC78154
Remote Similarity 0.6479 NPC184437
Remote Similarity 0.6462 NPC322735
Remote Similarity 0.6452 NPC311660
Remote Similarity 0.6446 NPC33168
Remote Similarity 0.6429 NPC226662
Remote Similarity 0.6424 NPC288445
Remote Similarity 0.6412 NPC329190
Remote Similarity 0.64 NPC256838
Remote Similarity 0.6393 NPC315921
Remote Similarity 0.6389 NPC475707
Remote Similarity 0.6387 NPC265521
Remote Similarity 0.6349 NPC211551
Remote Similarity 0.6345 NPC166667
Remote Similarity 0.6345 NPC126637
Remote Similarity 0.6345 NPC316574
Remote Similarity 0.6327 NPC314113
Remote Similarity 0.6301 NPC181527
Remote Similarity 0.6279 NPC255721
Remote Similarity 0.6271 NPC173991
Remote Similarity 0.6259 NPC314252
Remote Similarity 0.6259 NPC181526
Remote Similarity 0.6231 NPC9336
Remote Similarity 0.623 NPC3371
Remote Similarity 0.6195 NPC192623
Remote Similarity 0.6187 NPC317758
Remote Similarity 0.6174 NPC15839
Remote Similarity 0.616 NPC29601
Remote Similarity 0.6159 NPC472242
Remote Similarity 0.6149 NPC472243
Remote Similarity 0.6148 NPC20142
Remote Similarity 0.6148 NPC215351
Remote Similarity 0.6143 NPC474926
Remote Similarity 0.6138 NPC253476
Remote Similarity 0.6131 NPC471785
Remote Similarity 0.6129 NPC290515
Remote Similarity 0.6129 NPC303611
Remote Similarity 0.6129 NPC107619
Remote Similarity 0.6129 NPC164514
Remote Similarity 0.6129 NPC108606
Remote Similarity 0.6129 NPC226096
Remote Similarity 0.6118 NPC259678
Remote Similarity 0.6102 NPC262295
Remote Similarity 0.6093 NPC323798
Remote Similarity 0.6078 NPC254798
Remote Similarity 0.6077 NPC153690
Remote Similarity 0.6071 NPC226794
Remote Similarity 0.6067 NPC472241
Remote Similarity 0.6053 NPC470824
Remote Similarity 0.6042 NPC314098
Remote Similarity 0.6039 NPC300596
Remote Similarity 0.6039 NPC237649
Remote Similarity 0.6032 NPC328793
Remote Similarity 0.6031 NPC172046
Remote Similarity 0.6026 NPC60553
Remote Similarity 0.6012 NPC44161
Remote Similarity 0.6 NPC470877
Remote Similarity 0.6 NPC307456
Remote Similarity 0.5987 NPC477890
Remote Similarity 0.5984 NPC108800
Remote Similarity 0.5984 NPC318154
Remote Similarity 0.597 NPC264782
Remote Similarity 0.5966 NPC471638
Remote Similarity 0.5963 NPC72291
Remote Similarity 0.5962 NPC264400
Remote Similarity 0.5962 NPC40209
Remote Similarity 0.596 NPC470090
Remote Similarity 0.595 NPC471307
Remote Similarity 0.595 NPC92689
Remote Similarity 0.595 NPC209764
Remote Similarity 0.595 NPC121872
Remote Similarity 0.595 NPC191444
Remote Similarity 0.595 NPC74936
Remote Similarity 0.595 NPC141139
Remote Similarity 0.595 NPC78041
Remote Similarity 0.595 NPC159178
Remote Similarity 0.5933 NPC242933
Remote Similarity 0.5933 NPC47986
Remote Similarity 0.5931 NPC314473
Remote Similarity 0.5929 NPC66655
Remote Similarity 0.5917 NPC30445
Remote Similarity 0.5917 NPC111233
Remote Similarity 0.5912 NPC141353
Remote Similarity 0.5912 NPC477889
Remote Similarity 0.5909 NPC71266
Remote Similarity 0.5903 NPC306397
Remote Similarity 0.5903 NPC122235
Remote Similarity 0.5902 NPC226438
Remote Similarity 0.5901 NPC27904
Remote Similarity 0.5901 NPC131718
Remote Similarity 0.5894 NPC43477
Remote Similarity 0.5891 NPC147000
Remote Similarity 0.5891 NPC304761
Remote Similarity 0.5891 NPC226778
Remote Similarity 0.5891 NPC150254
Remote Similarity 0.5886 NPC471132
Remote Similarity 0.5882 NPC190945
Remote Similarity 0.5868 NPC176858
Remote Similarity 0.5867 NPC315224
Remote Similarity 0.5864 NPC475983
Remote Similarity 0.5859 NPC327226
Remote Similarity 0.5857 NPC273830
Remote Similarity 0.5855 NPC301702
Remote Similarity 0.5854 NPC238430
Remote Similarity 0.5852 NPC474544
Remote Similarity 0.5852 NPC1986
Remote Similarity 0.5833 NPC473031
Remote Similarity 0.5833 NPC302790
Remote Similarity 0.5833 NPC471743
Remote Similarity 0.5833 NPC211237
Remote Similarity 0.5828 NPC476118
Remote Similarity 0.5827 NPC283760
Remote Similarity 0.5827 NPC316435
Remote Similarity 0.5827 NPC125732
Remote Similarity 0.5823 NPC219383
Remote Similarity 0.5821 NPC280382
Remote Similarity 0.582 NPC172128
Remote Similarity 0.582 NPC316108
Remote Similarity 0.5818 NPC271732
Remote Similarity 0.5814 NPC68055
Remote Similarity 0.5814 NPC178902
Remote Similarity 0.5811 NPC91615
Remote Similarity 0.5809 NPC118202
Remote Similarity 0.5808 NPC225381
Remote Similarity 0.5806 NPC146370
Remote Similarity 0.5806 NPC471309
Remote Similarity 0.5804 NPC474479
Remote Similarity 0.5802 NPC231705
Remote Similarity 0.5802 NPC231862
Remote Similarity 0.58 NPC43218
Remote Similarity 0.58 NPC287358
Remote Similarity 0.5789 NPC258056
Remote Similarity 0.5786 NPC326232
Remote Similarity 0.5785 NPC262393
Remote Similarity 0.5783 NPC126481
Remote Similarity 0.5781 NPC228400
Remote Similarity 0.5781 NPC214200
Remote Similarity 0.5779 NPC472103
Remote Similarity 0.5769 NPC161292
Remote Similarity 0.5767 NPC47298
Remote Similarity 0.5767 NPC57105
Remote Similarity 0.5767 NPC315214
Remote Similarity 0.5766 NPC317254
Remote Similarity 0.5764 NPC250476
Remote Similarity 0.576 NPC161972
Remote Similarity 0.576 NPC303045
Remote Similarity 0.5759 NPC322283
Remote Similarity 0.5758 NPC142297
Remote Similarity 0.5753 NPC314431
Remote Similarity 0.5753 NPC280807
Remote Similarity 0.5753 NPC472245
Remote Similarity 0.5752 NPC301874
Remote Similarity 0.5749 NPC83241
Remote Similarity 0.5749 NPC310894
Remote Similarity 0.5746 NPC474149
Remote Similarity 0.5733 NPC122542
Remote Similarity 0.5732 NPC159319
Remote Similarity 0.5732 NPC139506
Remote Similarity 0.5732 NPC32028
Remote Similarity 0.5732 NPC292143
Remote Similarity 0.5732 NPC102423
Remote Similarity 0.5726 NPC117180
Remote Similarity 0.5726 NPC133050
Remote Similarity 0.5725 NPC82963
Remote Similarity 0.5725 NPC313362
Remote Similarity 0.5724 NPC476950
Remote Similarity 0.5724 NPC58827
Remote Similarity 0.5724 NPC72473
Remote Similarity 0.5724 NPC307437

Drug Structure

External Identifiers

TTD   DCL000500
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   9796068
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  291.93
ALogP  1.9986
MLogP  1.57
XLogP  2.96
HDA  2
HBD  2
Rotatable Bonds  5
TPSA  87.22
RO5 Violation  0