Drug Information

Drug ID:  NPD1241
Drug Name:  shikimate kinase inhibitors (antibacterial), Arrow
Molecular Formula:  C14H12O3
Canonical SMILES:  CCOc1ccc(cc1)C1=CC(=O)C=CC1=O
Standard InCHI:  InChI=1S/C14H12O3/c1-2-17-12-6-3-10(4-7-12)13-9-11(15)5-8-14(13)16/h3-9H,2H2,1H3
Standard InCHIKey:  UWAFVPYNCBNXAU-UHFFFAOYSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1241

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
High Similarity 0.9143 NPC38209
High Similarity 0.9083 NPC23332
High Similarity 0.9048 NPC298224
High Similarity 0.9009 NPC252004
High Similarity 0.8991 NPC183648
High Similarity 0.8899 NPC259554
High Similarity 0.886 NPC293424
High Similarity 0.886 NPC152159
High Similarity 0.885 NPC470860
High Similarity 0.8796 NPC1065
High Similarity 0.8772 NPC469954
High Similarity 0.8739 NPC57879
High Similarity 0.8729 NPC141252
High Similarity 0.8729 NPC11799
High Similarity 0.8704 NPC128730
High Similarity 0.8684 NPC19290
High Similarity 0.8667 NPC175298
High Similarity 0.8624 NPC176971
High Similarity 0.8584 NPC279916
High Similarity 0.8583 NPC470858
High Similarity 0.8583 NPC2771
High Similarity 0.8559 NPC234639
High Similarity 0.8559 NPC314329
High Similarity 0.8545 NPC157473
High Similarity 0.8545 NPC151530
High Similarity 0.8534 NPC32298
High Similarity 0.8532 NPC473855
High Similarity 0.8522 NPC316062
High Similarity 0.8519 NPC179686
High Similarity 0.8505 NPC13755
Intermediate Similarity 0.8487 NPC69403
Intermediate Similarity 0.8487 NPC291189
Intermediate Similarity 0.8462 NPC54243
Intermediate Similarity 0.8462 NPC35744
Intermediate Similarity 0.8462 NPC264976
Intermediate Similarity 0.8448 NPC45104
Intermediate Similarity 0.8435 NPC220540
Intermediate Similarity 0.8421 NPC53953
Intermediate Similarity 0.8421 NPC90903
Intermediate Similarity 0.8407 NPC54626
Intermediate Similarity 0.8376 NPC206007
Intermediate Similarity 0.8374 NPC125887
Intermediate Similarity 0.8361 NPC237868
Intermediate Similarity 0.8348 NPC114144
Intermediate Similarity 0.8347 NPC221798
Intermediate Similarity 0.832 NPC279596
Intermediate Similarity 0.8319 NPC225245
Intermediate Similarity 0.8306 NPC939
Intermediate Similarity 0.8306 NPC170546
Intermediate Similarity 0.8306 NPC66246
Intermediate Similarity 0.8305 NPC201284
Intermediate Similarity 0.8291 NPC217423
Intermediate Similarity 0.8288 NPC326447
Intermediate Similarity 0.8279 NPC224657
Intermediate Similarity 0.8279 NPC165556
Intermediate Similarity 0.8276 NPC51345
Intermediate Similarity 0.8276 NPC205523
Intermediate Similarity 0.8273 NPC108875
Intermediate Similarity 0.8273 NPC283546
Intermediate Similarity 0.8273 NPC38079
Intermediate Similarity 0.8273 NPC109637
Intermediate Similarity 0.8264 NPC472888
Intermediate Similarity 0.8261 NPC109241
Intermediate Similarity 0.8257 NPC307425
Intermediate Similarity 0.8257 NPC84325
Intermediate Similarity 0.8254 NPC280476
Intermediate Similarity 0.8254 NPC119985
Intermediate Similarity 0.8246 NPC233238
Intermediate Similarity 0.824 NPC282230
Intermediate Similarity 0.824 NPC183348
Intermediate Similarity 0.8235 NPC230951
Intermediate Similarity 0.8235 NPC246214
Intermediate Similarity 0.822 NPC171023
Intermediate Similarity 0.8211 NPC474264
Intermediate Similarity 0.8211 NPC475236
Intermediate Similarity 0.8211 NPC474476
Intermediate Similarity 0.8198 NPC470393
Intermediate Similarity 0.8198 NPC238115
Intermediate Similarity 0.8197 NPC89630
Intermediate Similarity 0.819 NPC321956
Intermediate Similarity 0.8175 NPC470977
Intermediate Similarity 0.8175 NPC301717
Intermediate Similarity 0.8175 NPC15083
Intermediate Similarity 0.8175 NPC196979
Intermediate Similarity 0.8175 NPC470976
Intermediate Similarity 0.8165 NPC107101
Intermediate Similarity 0.816 NPC473019
Intermediate Similarity 0.8158 NPC25067
Intermediate Similarity 0.8158 NPC88868
Intermediate Similarity 0.8158 NPC231251
Intermediate Similarity 0.8151 NPC61779
Intermediate Similarity 0.8151 NPC43435
Intermediate Similarity 0.8151 NPC137710
Intermediate Similarity 0.8145 NPC298884
Intermediate Similarity 0.8145 NPC475496
Intermediate Similarity 0.8145 NPC428300
Intermediate Similarity 0.8145 NPC37512
Intermediate Similarity 0.8145 NPC22783
Intermediate Similarity 0.8145 NPC49852
Intermediate Similarity 0.8142 NPC291837
Intermediate Similarity 0.8136 NPC217180
Intermediate Similarity 0.8136 NPC312525
Intermediate Similarity 0.813 NPC473626
Intermediate Similarity 0.812 NPC188907
Intermediate Similarity 0.8115 NPC182646
Intermediate Similarity 0.8115 NPC473942
Intermediate Similarity 0.8115 NPC474691
Intermediate Similarity 0.8115 NPC93730
Intermediate Similarity 0.811 NPC175159
Intermediate Similarity 0.811 NPC470859
Intermediate Similarity 0.811 NPC284424
Intermediate Similarity 0.8108 NPC2518
Intermediate Similarity 0.8095 NPC71853
Intermediate Similarity 0.8091 NPC51633
Intermediate Similarity 0.8083 NPC474874
Intermediate Similarity 0.8083 NPC168050
Intermediate Similarity 0.8083 NPC470092
Intermediate Similarity 0.808 NPC59502
Intermediate Similarity 0.808 NPC2596
Intermediate Similarity 0.808 NPC473907
Intermediate Similarity 0.808 NPC50583
Intermediate Similarity 0.8073 NPC100870
Intermediate Similarity 0.8073 NPC471576
Intermediate Similarity 0.807 NPC149545
Intermediate Similarity 0.8067 NPC243704
Intermediate Similarity 0.8067 NPC166591
Intermediate Similarity 0.8065 NPC177925
Intermediate Similarity 0.8062 NPC125269
Intermediate Similarity 0.8051 NPC268317
Intermediate Similarity 0.8049 NPC30216
Intermediate Similarity 0.8049 NPC193805
Intermediate Similarity 0.8047 NPC229646
Intermediate Similarity 0.8047 NPC55147
Intermediate Similarity 0.8036 NPC139891
Intermediate Similarity 0.8033 NPC114298
Intermediate Similarity 0.8031 NPC472517
Intermediate Similarity 0.8018 NPC192596
Intermediate Similarity 0.8017 NPC295317
Intermediate Similarity 0.8016 NPC473894
Intermediate Similarity 0.8 NPC99886
Intermediate Similarity 0.8 NPC473809
Intermediate Similarity 0.8 NPC177844
Intermediate Similarity 0.8 NPC259134
Intermediate Similarity 0.8 NPC281356
Intermediate Similarity 0.8 NPC41721
Intermediate Similarity 0.8 NPC266245
Intermediate Similarity 0.8 NPC8002
Intermediate Similarity 0.7984 NPC65041
Intermediate Similarity 0.7984 NPC292998
Intermediate Similarity 0.7983 NPC240664
Intermediate Similarity 0.7982 NPC95755
Intermediate Similarity 0.7969 NPC278556
Intermediate Similarity 0.7967 NPC242372
Intermediate Similarity 0.7967 NPC4181
Intermediate Similarity 0.7967 NPC164778
Intermediate Similarity 0.7967 NPC257976
Intermediate Similarity 0.7965 NPC42471
Intermediate Similarity 0.7953 NPC228184
Intermediate Similarity 0.7953 NPC109778
Intermediate Similarity 0.7949 NPC11824
Intermediate Similarity 0.7939 NPC254741
Intermediate Similarity 0.7939 NPC240593
Intermediate Similarity 0.7937 NPC201419
Intermediate Similarity 0.7937 NPC2401
Intermediate Similarity 0.7928 NPC300166
Intermediate Similarity 0.7923 NPC66705
Intermediate Similarity 0.792 NPC141059
Intermediate Similarity 0.792 NPC179777
Intermediate Similarity 0.792 NPC474737
Intermediate Similarity 0.7917 NPC96705
Intermediate Similarity 0.7917 NPC94298
Intermediate Similarity 0.7917 NPC27633
Intermediate Similarity 0.7917 NPC265547
Intermediate Similarity 0.7909 NPC280869
Intermediate Similarity 0.7907 NPC101294
Intermediate Similarity 0.7907 NPC54503
Intermediate Similarity 0.7907 NPC473655
Intermediate Similarity 0.7903 NPC312404
Intermediate Similarity 0.7903 NPC255073
Intermediate Similarity 0.7903 NPC107846
Intermediate Similarity 0.7903 NPC471074
Intermediate Similarity 0.7903 NPC56332
Intermediate Similarity 0.7903 NPC273686
Intermediate Similarity 0.7903 NPC473885
Intermediate Similarity 0.7899 NPC325646
Intermediate Similarity 0.7899 NPC28951
Intermediate Similarity 0.7899 NPC128249
Intermediate Similarity 0.7895 NPC226699
Intermediate Similarity 0.7886 NPC311219
Intermediate Similarity 0.7881 NPC87563
Intermediate Similarity 0.7881 NPC235250
Intermediate Similarity 0.7879 NPC188879
Intermediate Similarity 0.7876 NPC473393
Intermediate Similarity 0.7876 NPC8302
Intermediate Similarity 0.7876 NPC227255
Intermediate Similarity 0.7874 NPC238309
Intermediate Similarity 0.7874 NPC211120
Intermediate Similarity 0.7869 NPC163200
Intermediate Similarity 0.7869 NPC180006
Intermediate Similarity 0.7869 NPC235190

Drug Structure

External Identifiers

TTD   DIB002132
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  228.08
ALogP  0.0909
MLogP  2.67
XLogP  2.045
HDA  2
HBD  0
Rotatable Bonds  4
TPSA  43.37
RO5 Violation  0