Drug Information

Drug ID:  NPD4931
Drug Name:  IRX-5183 (oral, autoimmune disease), Io Therapeutics; Nrx195183
Molecular Formula:  C22H22ClF2NO4
Canonical SMILES:  OC(=Nc1cc(F)c(c(c1)F)C(=O)O)c1cc2c(c(c1O)Cl)C(C)(C)CCC2(C)C
Standard InCHI:  InChI=1S/C22H22ClF2NO4/c1-21(2)5-6-22(3,4)16-12(21)9-11(18(27)17(16)23)19(28)26-10-7-13(24)15(20(29)30)14(25)8-10/h7-9,27H,5-6H2,1-4H3,(H,26,28)(H,29,30)
Standard InCHIKey:  PNAWUIKCVQSLFG-UHFFFAOYSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD4931

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
Remote Similarity 0.6919 NPC477569
Remote Similarity 0.685 NPC132751
Remote Similarity 0.6848 NPC315829
Remote Similarity 0.6845 NPC477566
Remote Similarity 0.6845 NPC477567
Remote Similarity 0.6816 NPC288854
Remote Similarity 0.6806 NPC470564
Remote Similarity 0.6765 NPC70340
Remote Similarity 0.675 NPC272375
Remote Similarity 0.6719 NPC280497
Remote Similarity 0.6719 NPC475983
Remote Similarity 0.6684 NPC197326
Remote Similarity 0.6683 NPC472331
Remote Similarity 0.6683 NPC274002
Remote Similarity 0.6683 NPC126515
Remote Similarity 0.665 NPC12890
Remote Similarity 0.6649 NPC470559
Remote Similarity 0.6633 NPC9475
Remote Similarity 0.6601 NPC474498
Remote Similarity 0.6548 NPC470561
Remote Similarity 0.6517 NPC277865
Remote Similarity 0.6515 NPC470563
Remote Similarity 0.6505 NPC323798
Remote Similarity 0.6488 NPC306240
Remote Similarity 0.6485 NPC474857
Remote Similarity 0.6477 NPC205946
Remote Similarity 0.6459 NPC316091
Remote Similarity 0.6436 NPC470565
Remote Similarity 0.6422 NPC192939
Remote Similarity 0.6422 NPC264922
Remote Similarity 0.6422 NPC215747
Remote Similarity 0.6404 NPC313708
Remote Similarity 0.64 NPC162935
Remote Similarity 0.64 NPC249340
Remote Similarity 0.6398 NPC301702
Remote Similarity 0.6389 NPC303910
Remote Similarity 0.6389 NPC276238
Remote Similarity 0.6386 NPC315406
Remote Similarity 0.6382 NPC257354
Remote Similarity 0.6382 NPC314693
Remote Similarity 0.6381 NPC313386
Remote Similarity 0.6378 NPC62272
Remote Similarity 0.6377 NPC219170
Remote Similarity 0.6377 NPC180253
Remote Similarity 0.6377 NPC151292
Remote Similarity 0.6373 NPC470422
Remote Similarity 0.6373 NPC260118
Remote Similarity 0.6369 NPC176130
Remote Similarity 0.6369 NPC78364
Remote Similarity 0.6369 NPC84672
Remote Similarity 0.6369 NPC69424
Remote Similarity 0.6364 NPC238430
Remote Similarity 0.6359 NPC28425
Remote Similarity 0.6359 NPC276060
Remote Similarity 0.6355 NPC470562
Remote Similarity 0.635 NPC474814
Remote Similarity 0.635 NPC112336
Remote Similarity 0.6346 NPC22928
Remote Similarity 0.6345 NPC472404
Remote Similarity 0.6344 NPC4214
Remote Similarity 0.6344 NPC33011
Remote Similarity 0.6341 NPC311936
Remote Similarity 0.6332 NPC101207
Remote Similarity 0.6324 NPC265383
Remote Similarity 0.6324 NPC470560
Remote Similarity 0.6324 NPC118919
Remote Similarity 0.6323 NPC240684
Remote Similarity 0.6321 NPC470023
Remote Similarity 0.632 NPC227033
Remote Similarity 0.6313 NPC133156
Remote Similarity 0.6313 NPC254492
Remote Similarity 0.6311 NPC119579
Remote Similarity 0.6311 NPC45072
Remote Similarity 0.631 NPC13696
Remote Similarity 0.6294 NPC199737
Remote Similarity 0.629 NPC53001
Remote Similarity 0.629 NPC9894
Remote Similarity 0.6286 NPC191606
Remote Similarity 0.6279 NPC313541
Remote Similarity 0.6278 NPC72667
Remote Similarity 0.6278 NPC290227
Remote Similarity 0.6276 NPC291359
Remote Similarity 0.6274 NPC29472
Remote Similarity 0.6273 NPC85661
Remote Similarity 0.6273 NPC121510
Remote Similarity 0.6273 NPC171882
Remote Similarity 0.6271 NPC176208
Remote Similarity 0.6269 NPC470081
Remote Similarity 0.6264 NPC108129
Remote Similarity 0.6257 NPC87723
Remote Similarity 0.6256 NPC198075
Remote Similarity 0.625 NPC241001
Remote Similarity 0.625 NPC114183
Remote Similarity 0.625 NPC298401
Remote Similarity 0.625 NPC232600
Remote Similarity 0.625 NPC3207
Remote Similarity 0.625 NPC472405
Remote Similarity 0.6238 NPC112676
Remote Similarity 0.6238 NPC296742
Remote Similarity 0.6237 NPC191976
Remote Similarity 0.6237 NPC472308
Remote Similarity 0.6236 NPC275145
Remote Similarity 0.623 NPC471851
Remote Similarity 0.6227 NPC46679
Remote Similarity 0.6227 NPC90185
Remote Similarity 0.6219 NPC474096
Remote Similarity 0.6219 NPC245122
Remote Similarity 0.6219 NPC473696
Remote Similarity 0.6216 NPC270899
Remote Similarity 0.6216 NPC12070
Remote Similarity 0.6216 NPC202225
Remote Similarity 0.6215 NPC154696
Remote Similarity 0.6212 NPC472623
Remote Similarity 0.6209 NPC470103
Remote Similarity 0.6209 NPC171460
Remote Similarity 0.6207 NPC316461
Remote Similarity 0.6207 NPC311679
Remote Similarity 0.6205 NPC298449
Remote Similarity 0.6203 NPC106688
Remote Similarity 0.6201 NPC199273
Remote Similarity 0.6201 NPC51388
Remote Similarity 0.6201 NPC236189
Remote Similarity 0.6195 NPC474815
Remote Similarity 0.6193 NPC103250
Remote Similarity 0.619 NPC224293
Remote Similarity 0.619 NPC168471
Remote Similarity 0.619 NPC131379
Remote Similarity 0.6188 NPC91234
Remote Similarity 0.6186 NPC214901
Remote Similarity 0.6186 NPC39528
Remote Similarity 0.6183 NPC153088
Remote Similarity 0.6183 NPC290803
Remote Similarity 0.6183 NPC249272
Remote Similarity 0.618 NPC121168
Remote Similarity 0.618 NPC283514
Remote Similarity 0.6179 NPC294244
Remote Similarity 0.6178 NPC66593
Remote Similarity 0.6178 NPC470579
Remote Similarity 0.6175 NPC329480
Remote Similarity 0.6175 NPC472329
Remote Similarity 0.6175 NPC472330
Remote Similarity 0.6171 NPC303951
Remote Similarity 0.6168 NPC303214
Remote Similarity 0.6166 NPC470019
Remote Similarity 0.6162 NPC477139
Remote Similarity 0.6162 NPC267205
Remote Similarity 0.6162 NPC180261
Remote Similarity 0.6162 NPC37299
Remote Similarity 0.6162 NPC78307
Remote Similarity 0.6162 NPC111845
Remote Similarity 0.6161 NPC99937
Remote Similarity 0.6158 NPC73544
Remote Similarity 0.6158 NPC54661
Remote Similarity 0.6158 NPC58653
Remote Similarity 0.6158 NPC163924
Remote Similarity 0.6158 NPC173352
Remote Similarity 0.6154 NPC3009
Remote Similarity 0.6154 NPC39679
Remote Similarity 0.6154 NPC48248
Remote Similarity 0.6154 NPC229894
Remote Similarity 0.6154 NPC96024
Remote Similarity 0.6154 NPC207873
Remote Similarity 0.6154 NPC100573
Remote Similarity 0.615 NPC293151
Remote Similarity 0.615 NPC249899
Remote Similarity 0.6146 NPC260152
Remote Similarity 0.6143 NPC69213
Remote Similarity 0.6143 NPC204303
Remote Similarity 0.6143 NPC23294
Remote Similarity 0.6143 NPC232872
Remote Similarity 0.6143 NPC206186
Remote Similarity 0.6141 NPC18798
Remote Similarity 0.6141 NPC93015
Remote Similarity 0.614 NPC174760
Remote Similarity 0.614 NPC470021
Remote Similarity 0.614 NPC220369
Remote Similarity 0.6138 NPC242994
Remote Similarity 0.6138 NPC138099
Remote Similarity 0.6136 NPC42657
Remote Similarity 0.6129 NPC477594
Remote Similarity 0.6129 NPC293454
Remote Similarity 0.6127 NPC28669
Remote Similarity 0.6127 NPC474061
Remote Similarity 0.6127 NPC227778
Remote Similarity 0.6124 NPC198336
Remote Similarity 0.6122 NPC114808
Remote Similarity 0.6121 NPC470099
Remote Similarity 0.6121 NPC470100
Remote Similarity 0.6121 NPC146724
Remote Similarity 0.612 NPC117899
Remote Similarity 0.6119 NPC19555
Remote Similarity 0.6117 NPC36868
Remote Similarity 0.6117 NPC471905
Remote Similarity 0.6117 NPC475957
Remote Similarity 0.6114 NPC12402
Remote Similarity 0.6108 NPC126676
Remote Similarity 0.6108 NPC469671
Remote Similarity 0.6105 NPC181560
Remote Similarity 0.6105 NPC169452
Remote Similarity 0.6103 NPC474499

Drug Structure

External Identifiers

TTD   DIB003449
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  437.12
ALogP  2.8752
MLogP  3
XLogP  6.92
HDA  4
HBD  3
Rotatable Bonds  13
TPSA  90.12
RO5 Violation  1