Drug Information

Drug ID:  NPD9701
Drug Name:  L-698544
Molecular Formula:  C9H7ClN2O3
Canonical SMILES:  O=N(=O)C1Cc2ccc(cc2N=C1O)Cl
Standard InCHI:  InChI=1S/C9H7ClN2O3/c10-6-2-1-5-3-8(12(14)15)9(13)11-7(5)4-6/h1-2,4,8H,3H2,(H,11,13)
Standard InCHIKey:  JXGOSNKBNBJAGV-UHFFFAOYSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD9701

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 0.7385 NPC205652
Intermediate Similarity 0.7313 NPC317564
Intermediate Similarity 0.7273 NPC159589
Intermediate Similarity 0.72 NPC471310
Intermediate Similarity 0.7063 NPC178681
Remote Similarity 0.6992 NPC470550
Remote Similarity 0.6967 NPC476483
Remote Similarity 0.6942 NPC226438
Remote Similarity 0.6774 NPC303045
Remote Similarity 0.6774 NPC161972
Remote Similarity 0.6741 NPC471318
Remote Similarity 0.6721 NPC78154
Remote Similarity 0.6667 NPC311242
Remote Similarity 0.6642 NPC147957
Remote Similarity 0.6573 NPC325013
Remote Similarity 0.6554 NPC313352
Remote Similarity 0.6552 NPC259098
Remote Similarity 0.6552 NPC197680
Remote Similarity 0.6458 NPC474926
Remote Similarity 0.6434 NPC323726
Remote Similarity 0.6395 NPC226662
Remote Similarity 0.6389 NPC317758
Remote Similarity 0.6387 NPC477890
Remote Similarity 0.6371 NPC470877
Remote Similarity 0.6351 NPC316746
Remote Similarity 0.6343 NPC37584
Remote Similarity 0.6341 NPC471638
Remote Similarity 0.6328 NPC25565
Remote Similarity 0.632 NPC159178
Remote Similarity 0.632 NPC209764
Remote Similarity 0.632 NPC78041
Remote Similarity 0.632 NPC121872
Remote Similarity 0.632 NPC74936
Remote Similarity 0.632 NPC471307
Remote Similarity 0.632 NPC141139
Remote Similarity 0.6319 NPC283130
Remote Similarity 0.6319 NPC328683
Remote Similarity 0.6308 NPC316435
Remote Similarity 0.6301 NPC471785
Remote Similarity 0.6279 NPC475439
Remote Similarity 0.6279 NPC473501
Remote Similarity 0.6234 NPC243162
Remote Similarity 0.62 NPC476689
Remote Similarity 0.62 NPC476687
Remote Similarity 0.62 NPC476685
Remote Similarity 0.6194 NPC313810
Remote Similarity 0.619 NPC316108
Remote Similarity 0.6176 NPC164802
Remote Similarity 0.6176 NPC77294
Remote Similarity 0.6172 NPC471309
Remote Similarity 0.6148 NPC15839
Remote Similarity 0.6144 NPC325599
Remote Similarity 0.6118 NPC184437
Remote Similarity 0.6098 NPC285469
Remote Similarity 0.609 NPC316202
Remote Similarity 0.6076 NPC472103
Remote Similarity 0.6065 NPC471312
Remote Similarity 0.6063 NPC172128
Remote Similarity 0.6051 NPC477155
Remote Similarity 0.6032 NPC12429
Remote Similarity 0.6028 NPC33742
Remote Similarity 0.6013 NPC314287
Remote Similarity 0.6 NPC194390
Remote Similarity 0.6 NPC88267
Remote Similarity 0.6 NPC472100
Remote Similarity 0.6 NPC113326
Remote Similarity 0.6 NPC224610
Remote Similarity 0.6 NPC122553
Remote Similarity 0.6 NPC166667
Remote Similarity 0.5988 NPC477158
Remote Similarity 0.5984 NPC307456
Remote Similarity 0.5975 NPC190945
Remote Similarity 0.5973 NPC314278
Remote Similarity 0.5963 NPC254798
Remote Similarity 0.5957 NPC187036
Remote Similarity 0.5952 NPC16667
Remote Similarity 0.594 NPC12730
Remote Similarity 0.5939 NPC207726
Remote Similarity 0.5933 NPC307437
Remote Similarity 0.5933 NPC58827
Remote Similarity 0.5933 NPC72473
Remote Similarity 0.5933 NPC476950
Remote Similarity 0.5926 NPC164859
Remote Similarity 0.5926 NPC471317
Remote Similarity 0.592 NPC288785
Remote Similarity 0.5915 NPC118202
Remote Similarity 0.5912 NPC327481
Remote Similarity 0.5906 NPC205946
Remote Similarity 0.5906 NPC325441
Remote Similarity 0.5904 NPC141353
Remote Similarity 0.5897 NPC287358
Remote Similarity 0.5893 NPC279918
Remote Similarity 0.5893 NPC68650
Remote Similarity 0.5878 NPC58674
Remote Similarity 0.5858 NPC282231
Remote Similarity 0.5857 NPC319579
Remote Similarity 0.5857 NPC313981
Remote Similarity 0.5855 NPC314431
Remote Similarity 0.5845 NPC296163
Remote Similarity 0.5845 NPC314141
Remote Similarity 0.5839 NPC470824
Remote Similarity 0.5839 NPC211551
Remote Similarity 0.5833 NPC475707
Remote Similarity 0.5833 NPC67056
Remote Similarity 0.5833 NPC82963
Remote Similarity 0.5828 NPC478079
Remote Similarity 0.5814 NPC258627
Remote Similarity 0.5809 NPC202613
Remote Similarity 0.5808 NPC476464
Remote Similarity 0.5808 NPC115049
Remote Similarity 0.5808 NPC477157
Remote Similarity 0.5808 NPC477156
Remote Similarity 0.5795 NPC293472
Remote Similarity 0.5793 NPC313449
Remote Similarity 0.5793 NPC192209
Remote Similarity 0.5793 NPC38458
Remote Similarity 0.5793 NPC311737
Remote Similarity 0.5789 NPC101372
Remote Similarity 0.5787 NPC192270
Remote Similarity 0.5783 NPC471132
Remote Similarity 0.578 NPC280548
Remote Similarity 0.5769 NPC245259
Remote Similarity 0.5764 NPC288232
Remote Similarity 0.5758 NPC475763
Remote Similarity 0.5756 NPC474561
Remote Similarity 0.5756 NPC49954
Remote Similarity 0.5756 NPC54988
Remote Similarity 0.5741 NPC116519
Remote Similarity 0.5731 NPC469541
Remote Similarity 0.5725 NPC474559
Remote Similarity 0.5724 NPC315276
Remote Similarity 0.5724 NPC285926
Remote Similarity 0.5724 NPC14672
Remote Similarity 0.5723 NPC184161
Remote Similarity 0.5723 NPC63751
Remote Similarity 0.5714 NPC60553
Remote Similarity 0.5706 NPC143457
Remote Similarity 0.5706 NPC259678
Remote Similarity 0.5705 NPC39818
Remote Similarity 0.5704 NPC329011
Remote Similarity 0.5703 NPC473031
Remote Similarity 0.5698 NPC470508
Remote Similarity 0.5697 NPC37548
Remote Similarity 0.5696 NPC159722
Remote Similarity 0.5687 NPC32002
Remote Similarity 0.5687 NPC315348
Remote Similarity 0.568 NPC153694
Remote Similarity 0.568 NPC211525
Remote Similarity 0.5673 NPC476231
Remote Similarity 0.5673 NPC472121
Remote Similarity 0.5672 NPC33168
Remote Similarity 0.5669 NPC317872
Remote Similarity 0.5665 NPC238430
Remote Similarity 0.5664 NPC474584
Remote Similarity 0.5659 NPC262393
Remote Similarity 0.5647 NPC243673
Remote Similarity 0.5647 NPC469461
Remote Similarity 0.5647 NPC97380
Remote Similarity 0.5647 NPC310403
Remote Similarity 0.5647 NPC263709
Remote Similarity 0.5647 NPC63210
Remote Similarity 0.5647 NPC148468
Remote Similarity 0.5646 NPC264580
Remote Similarity 0.5644 NPC473874
Remote Similarity 0.5643 NPC44836
Remote Similarity 0.5641 NPC324611
Remote Similarity 0.564 NPC194640
Remote Similarity 0.5634 NPC9336
Remote Similarity 0.5625 NPC35850
Remote Similarity 0.5625 NPC276949
Remote Similarity 0.5621 NPC84317
Remote Similarity 0.5621 NPC10875
Remote Similarity 0.5621 NPC10730
Remote Similarity 0.5616 NPC470544
Remote Similarity 0.5615 NPC240134
Remote Similarity 0.561 NPC324445
Remote Similarity 0.5606 NPC108800
Remote Similarity 0.5603 NPC302790
Remote Similarity 0.5602 NPC318086
Remote Similarity 0.5602 NPC187951

Drug Structure

External Identifiers

TTD   DIB006723
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  226.01
ALogP  1.2281
MLogP  1.79
XLogP  2.929
HDA  2
HBD  1
Rotatable Bonds  4
TPSA  75.73
RO5 Violation  0