Drug Information

Drug ID:  NPD1228
Drug Name:  EXO-230
Molecular Formula:  C14H12ClNO2
Canonical SMILES:  OC(=O)Cc1ccccc1Nc1cccc(c1)Cl
Standard InCHI:  InChI=1S/C14H12ClNO2/c15-11-5-3-6-12(9-11)16-13-7-2-1-4-10(13)8-14(17)18/h1-7,9,16H,8H2,(H,17,18)
Standard InCHIKey:  ZTFVCZLJMNRVHT-UHFFFAOYSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1228

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 0.7431 NPC253476
Intermediate Similarity 0.7248 NPC43477
Intermediate Similarity 0.7162 NPC287358
Intermediate Similarity 0.7143 NPC300596
Intermediate Similarity 0.7143 NPC268534
Intermediate Similarity 0.7143 NPC237649
Intermediate Similarity 0.7101 NPC229353
Intermediate Similarity 0.7067 NPC242933
Intermediate Similarity 0.7034 NPC194562
Intermediate Similarity 0.7027 NPC173295
Intermediate Similarity 0.7015 NPC313981
Intermediate Similarity 0.7 NPC130931
Remote Similarity 0.6994 NPC182131
Remote Similarity 0.6923 NPC317758
Remote Similarity 0.6903 NPC146370
Remote Similarity 0.6879 NPC179605
Remote Similarity 0.6879 NPC279385
Remote Similarity 0.6871 NPC314098
Remote Similarity 0.6849 NPC209389
Remote Similarity 0.6831 NPC103292
Remote Similarity 0.6806 NPC192533
Remote Similarity 0.6781 NPC58827
Remote Similarity 0.6781 NPC72473
Remote Similarity 0.6781 NPC307437
Remote Similarity 0.6761 NPC150323
Remote Similarity 0.6736 NPC254698
Remote Similarity 0.6732 NPC315051
Remote Similarity 0.669 NPC226794
Remote Similarity 0.6689 NPC477432
Remote Similarity 0.6647 NPC471785
Remote Similarity 0.6647 NPC470317
Remote Similarity 0.6645 NPC472241
Remote Similarity 0.6608 NPC111275
Remote Similarity 0.6607 NPC471778
Remote Similarity 0.6597 NPC257490
Remote Similarity 0.6571 NPC205652
Remote Similarity 0.6552 NPC39818
Remote Similarity 0.6544 NPC79618
Remote Similarity 0.6531 NPC205946
Remote Similarity 0.6531 NPC474926
Remote Similarity 0.6529 NPC177261
Remote Similarity 0.6519 NPC472242
Remote Similarity 0.6516 NPC472243
Remote Similarity 0.6514 NPC471742
Remote Similarity 0.651 NPC122235
Remote Similarity 0.6496 NPC302790
Remote Similarity 0.6494 NPC159722
Remote Similarity 0.6493 NPC178681
Remote Similarity 0.6486 NPC322433
Remote Similarity 0.6485 NPC36495
Remote Similarity 0.6479 NPC147957
Remote Similarity 0.646 NPC144691
Remote Similarity 0.6458 NPC177684
Remote Similarity 0.6458 NPC291962
Remote Similarity 0.6456 NPC130797
Remote Similarity 0.6454 NPC470550
Remote Similarity 0.6453 NPC471743
Remote Similarity 0.6452 NPC181527
Remote Similarity 0.6446 NPC27904
Remote Similarity 0.6446 NPC322644
Remote Similarity 0.6425 NPC313293
Remote Similarity 0.6423 NPC172170
Remote Similarity 0.6419 NPC472244
Remote Similarity 0.6419 NPC470343
Remote Similarity 0.6414 NPC112373
Remote Similarity 0.6414 NPC258531
Remote Similarity 0.6414 NPC161956
Remote Similarity 0.6407 NPC199737
Remote Similarity 0.6397 NPC67043
Remote Similarity 0.6397 NPC476198
Remote Similarity 0.6382 NPC476687
Remote Similarity 0.6382 NPC476689
Remote Similarity 0.6382 NPC476685
Remote Similarity 0.6369 NPC189116
Remote Similarity 0.6364 NPC10781
Remote Similarity 0.6364 NPC293628
Remote Similarity 0.6364 NPC122493
Remote Similarity 0.6353 NPC78020
Remote Similarity 0.6347 NPC201424
Remote Similarity 0.6347 NPC472102
Remote Similarity 0.6347 NPC309531
Remote Similarity 0.6345 NPC226143
Remote Similarity 0.6338 NPC471318
Remote Similarity 0.6325 NPC477887
Remote Similarity 0.6323 NPC325599
Remote Similarity 0.6322 NPC219848
Remote Similarity 0.631 NPC286871
Remote Similarity 0.631 NPC176983
Remote Similarity 0.6304 NPC434
Remote Similarity 0.6304 NPC37584
Remote Similarity 0.6301 NPC317564
Remote Similarity 0.6301 NPC303225
Remote Similarity 0.6299 NPC313352
Remote Similarity 0.6286 NPC256268
Remote Similarity 0.6286 NPC55772
Remote Similarity 0.6286 NPC213468
Remote Similarity 0.6286 NPC319579
Remote Similarity 0.6282 NPC316574
Remote Similarity 0.6273 NPC259678
Remote Similarity 0.6272 NPC204867
Remote Similarity 0.6271 NPC243058
Remote Similarity 0.627 NPC229477
Remote Similarity 0.625 NPC314431
Remote Similarity 0.625 NPC475685
Remote Similarity 0.6241 NPC324569
Remote Similarity 0.6229 NPC183662
Remote Similarity 0.6229 NPC15573
Remote Similarity 0.6229 NPC217372
Remote Similarity 0.6228 NPC123241
Remote Similarity 0.6228 NPC61013
Remote Similarity 0.6222 NPC278434
Remote Similarity 0.6213 NPC99632
Remote Similarity 0.6213 NPC476231
Remote Similarity 0.6213 NPC282339
Remote Similarity 0.6209 NPC316746
Remote Similarity 0.6207 NPC110500
Remote Similarity 0.6207 NPC149155
Remote Similarity 0.6207 NPC203468
Remote Similarity 0.6203 NPC181526
Remote Similarity 0.6203 NPC314252
Remote Similarity 0.6201 NPC316141
Remote Similarity 0.6194 NPC322488
Remote Similarity 0.6193 NPC219336
Remote Similarity 0.619 NPC193410
Remote Similarity 0.6188 NPC308197
Remote Similarity 0.6185 NPC112336
Remote Similarity 0.6185 NPC318183
Remote Similarity 0.6185 NPC474814
Remote Similarity 0.6173 NPC478039
Remote Similarity 0.6171 NPC267885
Remote Similarity 0.6169 NPC48909
Remote Similarity 0.6167 NPC90415
Remote Similarity 0.6167 NPC62749
Remote Similarity 0.6167 NPC315555
Remote Similarity 0.6164 NPC2823
Remote Similarity 0.6164 NPC471164
Remote Similarity 0.6163 NPC470971
Remote Similarity 0.6159 NPC314278
Remote Similarity 0.6159 NPC250476
Remote Similarity 0.6154 NPC57051
Remote Similarity 0.6154 NPC248117
Remote Similarity 0.6154 NPC315368
Remote Similarity 0.6149 NPC190945
Remote Similarity 0.6149 NPC477890
Remote Similarity 0.6145 NPC203635
Remote Similarity 0.6144 NPC187231
Remote Similarity 0.6144 NPC472245
Remote Similarity 0.6139 NPC319645
Remote Similarity 0.6131 NPC164859
Remote Similarity 0.6127 NPC472118
Remote Similarity 0.6124 NPC71037
Remote Similarity 0.6121 NPC314223
Remote Similarity 0.6118 NPC88970
Remote Similarity 0.6118 NPC293458
Remote Similarity 0.6111 NPC285773
Remote Similarity 0.6108 NPC276517
Remote Similarity 0.6105 NPC472114
Remote Similarity 0.6105 NPC472115
Remote Similarity 0.6104 NPC231382
Remote Similarity 0.6102 NPC126709
Remote Similarity 0.6102 NPC283219
Remote Similarity 0.6102 NPC475094
Remote Similarity 0.6102 NPC248041
Remote Similarity 0.6094 NPC477999
Remote Similarity 0.6092 NPC469671
Remote Similarity 0.6092 NPC292265
Remote Similarity 0.6092 NPC126676
Remote Similarity 0.609 NPC162417
Remote Similarity 0.609 NPC184437
Remote Similarity 0.609 NPC316104
Remote Similarity 0.6089 NPC477159
Remote Similarity 0.608 NPC84347
Remote Similarity 0.6077 NPC194040
Remote Similarity 0.6077 NPC160381
Remote Similarity 0.6076 NPC316906
Remote Similarity 0.6071 NPC29285
Remote Similarity 0.6066 NPC474059
Remote Similarity 0.6062 NPC316202
Remote Similarity 0.6061 NPC473329
Remote Similarity 0.6061 NPC108800
Remote Similarity 0.6061 NPC13526
Remote Similarity 0.6059 NPC474058
Remote Similarity 0.6059 NPC93653
Remote Similarity 0.6054 NPC228515
Remote Similarity 0.6051 NPC300299
Remote Similarity 0.6051 NPC204303
Remote Similarity 0.6049 NPC136002
Remote Similarity 0.6049 NPC323798
Remote Similarity 0.6047 NPC471130
Remote Similarity 0.6044 NPC473815
Remote Similarity 0.6038 NPC315224
Remote Similarity 0.6036 NPC153694
Remote Similarity 0.6036 NPC211525
Remote Similarity 0.6031 NPC78154
Remote Similarity 0.6029 NPC12730
Remote Similarity 0.6023 NPC470548
Remote Similarity 0.6023 NPC475594
Remote Similarity 0.6023 NPC472121
Remote Similarity 0.6022 NPC52262
Remote Similarity 0.6014 NPC291426

Drug Structure

External Identifiers

TTD   DIB015756
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  261.06
ALogP  0.1189
MLogP  2.56
XLogP  4.024
HDA  3
HBD  2
Rotatable Bonds  6
TPSA  49.33
RO5 Violation  0