Drug Information

Drug ID:  NPD1888
Drug Name:  Recilisib
Molecular Formula:  C16H13ClO4S
Canonical SMILES:  Clc1ccc(cc1)CS(=O)(=O)/C=C/c1ccc(cc1)C(=O)O
Standard InCHI:  InChI=1S/C16H13ClO4S/c17-15-7-3-13(4-8-15)11-22(20,21)10-9-12-1-5-14(6-2-12)16(18)19/h1-10H,11H2,(H,18,19)/b10-9+
Standard InCHIKey:  KBEKQQJUNVQLDZ-MDZDMXLPSA-N
Max Developmental Stage:  Phase 1
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD1888

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 0.7815 NPC291426
Intermediate Similarity 0.775 NPC324786
Intermediate Similarity 0.7724 NPC216122
Intermediate Similarity 0.7607 NPC61944
Intermediate Similarity 0.7542 NPC253423
Intermediate Similarity 0.7541 NPC105899
Intermediate Similarity 0.7417 NPC217621
Intermediate Similarity 0.7377 NPC255676
Intermediate Similarity 0.736 NPC318327
Intermediate Similarity 0.7295 NPC25458
Intermediate Similarity 0.7295 NPC304873
Intermediate Similarity 0.7288 NPC261181
Intermediate Similarity 0.7188 NPC66208
Intermediate Similarity 0.7179 NPC62765
Intermediate Similarity 0.7049 NPC229242
Intermediate Similarity 0.7045 NPC158157
Intermediate Similarity 0.7016 NPC284477
Intermediate Similarity 0.7008 NPC249811
Remote Similarity 0.6992 NPC228435
Remote Similarity 0.6992 NPC203925
Remote Similarity 0.695 NPC473247
Remote Similarity 0.6935 NPC282895
Remote Similarity 0.6934 NPC474283
Remote Similarity 0.6894 NPC186933
Remote Similarity 0.6855 NPC118343
Remote Similarity 0.685 NPC269457
Remote Similarity 0.6838 NPC318107
Remote Similarity 0.6825 NPC329556
Remote Similarity 0.68 NPC70624
Remote Similarity 0.68 NPC42211
Remote Similarity 0.6794 NPC158282
Remote Similarity 0.6772 NPC249067
Remote Similarity 0.6746 NPC188895
Remote Similarity 0.6739 NPC269923
Remote Similarity 0.6739 NPC167323
Remote Similarity 0.6692 NPC85493
Remote Similarity 0.6692 NPC196673
Remote Similarity 0.6691 NPC475692
Remote Similarity 0.6667 NPC130398
Remote Similarity 0.6643 NPC85511
Remote Similarity 0.6643 NPC475691
Remote Similarity 0.6615 NPC141523
Remote Similarity 0.6615 NPC156648
Remote Similarity 0.6615 NPC211439
Remote Similarity 0.6591 NPC260818
Remote Similarity 0.6591 NPC476003
Remote Similarity 0.6591 NPC474057
Remote Similarity 0.6587 NPC325497
Remote Similarity 0.6571 NPC68167
Remote Similarity 0.6567 NPC153053
Remote Similarity 0.6562 NPC301943
Remote Similarity 0.6562 NPC474365
Remote Similarity 0.656 NPC276775
Remote Similarity 0.656 NPC92754
Remote Similarity 0.656 NPC289201
Remote Similarity 0.656 NPC249912
Remote Similarity 0.6557 NPC110704
Remote Similarity 0.6552 NPC30390
Remote Similarity 0.6541 NPC321852
Remote Similarity 0.6538 NPC187913
Remote Similarity 0.6522 NPC472708
Remote Similarity 0.6519 NPC476357
Remote Similarity 0.6508 NPC78701
Remote Similarity 0.6508 NPC225060
Remote Similarity 0.6508 NPC35448
Remote Similarity 0.6496 NPC160199
Remote Similarity 0.6496 NPC228318
Remote Similarity 0.6493 NPC128368
Remote Similarity 0.6479 NPC236189
Remote Similarity 0.6471 NPC322197
Remote Similarity 0.6466 NPC95126
Remote Similarity 0.6466 NPC116842
Remote Similarity 0.6466 NPC475002
Remote Similarity 0.6463 NPC76453
Remote Similarity 0.6458 NPC115797
Remote Similarity 0.6458 NPC51448
Remote Similarity 0.6457 NPC146351
Remote Similarity 0.6441 NPC285773
Remote Similarity 0.6439 NPC281604
Remote Similarity 0.6439 NPC17525
Remote Similarity 0.6434 NPC179468
Remote Similarity 0.6429 NPC165197
Remote Similarity 0.6429 NPC270654
Remote Similarity 0.6423 NPC128249
Remote Similarity 0.6418 NPC474314
Remote Similarity 0.6412 NPC95178
Remote Similarity 0.6412 NPC29989
Remote Similarity 0.6412 NPC184658
Remote Similarity 0.6412 NPC70843
Remote Similarity 0.6412 NPC69332
Remote Similarity 0.6408 NPC275145
Remote Similarity 0.64 NPC172925
Remote Similarity 0.6397 NPC306740
Remote Similarity 0.6397 NPC81808
Remote Similarity 0.6391 NPC88141
Remote Similarity 0.6385 NPC31786
Remote Similarity 0.6385 NPC329282
Remote Similarity 0.6385 NPC114594
Remote Similarity 0.6383 NPC198336
Remote Similarity 0.6383 NPC25168
Remote Similarity 0.6378 NPC160548
Remote Similarity 0.6378 NPC210529
Remote Similarity 0.6378 NPC175852
Remote Similarity 0.637 NPC272524
Remote Similarity 0.6364 NPC295664
Remote Similarity 0.6364 NPC34715
Remote Similarity 0.6364 NPC29883
Remote Similarity 0.6357 NPC233282
Remote Similarity 0.6343 NPC243355
Remote Similarity 0.6343 NPC133308
Remote Similarity 0.6343 NPC21162
Remote Similarity 0.6341 NPC274455
Remote Similarity 0.6341 NPC86670
Remote Similarity 0.6341 NPC70940
Remote Similarity 0.6338 NPC472703
Remote Similarity 0.6338 NPC297193
Remote Similarity 0.6338 NPC244351
Remote Similarity 0.6338 NPC283514
Remote Similarity 0.6336 NPC472919
Remote Similarity 0.6336 NPC209632
Remote Similarity 0.6331 NPC311091
Remote Similarity 0.6331 NPC471033
Remote Similarity 0.6327 NPC31539
Remote Similarity 0.6324 NPC211421
Remote Similarity 0.6324 NPC471721
Remote Similarity 0.6324 NPC474363
Remote Similarity 0.632 NPC34243
Remote Similarity 0.6319 NPC275576
Remote Similarity 0.6316 NPC17417
Remote Similarity 0.6316 NPC474364
Remote Similarity 0.6316 NPC10251
Remote Similarity 0.6316 NPC100551
Remote Similarity 0.6316 NPC86087
Remote Similarity 0.6316 NPC469636
Remote Similarity 0.6312 NPC472981
Remote Similarity 0.6311 NPC329064
Remote Similarity 0.6309 NPC472591
Remote Similarity 0.6308 NPC60679
Remote Similarity 0.6304 NPC212891
Remote Similarity 0.6296 NPC268388
Remote Similarity 0.6296 NPC186128
Remote Similarity 0.6296 NPC79496
Remote Similarity 0.6294 NPC472704
Remote Similarity 0.629 NPC119631
Remote Similarity 0.6288 NPC119271
Remote Similarity 0.6284 NPC11173
Remote Similarity 0.6279 NPC52472
Remote Similarity 0.6276 NPC169913
Remote Similarity 0.6269 NPC93084
Remote Similarity 0.6269 NPC196246
Remote Similarity 0.6269 NPC251854
Remote Similarity 0.6269 NPC214067
Remote Similarity 0.626 NPC472221
Remote Similarity 0.626 NPC269644
Remote Similarity 0.626 NPC472222
Remote Similarity 0.626 NPC9822
Remote Similarity 0.6259 NPC240664
Remote Similarity 0.6259 NPC469574
Remote Similarity 0.625 NPC117794
Remote Similarity 0.625 NPC164014
Remote Similarity 0.625 NPC44546
Remote Similarity 0.625 NPC93287
Remote Similarity 0.6241 NPC56493
Remote Similarity 0.6241 NPC226699
Remote Similarity 0.6241 NPC470585
Remote Similarity 0.6232 NPC100353
Remote Similarity 0.6232 NPC161304
Remote Similarity 0.6231 NPC45613
Remote Similarity 0.623 NPC322387
Remote Similarity 0.6224 NPC91478
Remote Similarity 0.6222 NPC313981
Remote Similarity 0.6222 NPC305912
Remote Similarity 0.6222 NPC1082
Remote Similarity 0.6214 NPC249435
Remote Similarity 0.6214 NPC474890
Remote Similarity 0.6214 NPC161943
Remote Similarity 0.6214 NPC328694
Remote Similarity 0.6214 NPC273282
Remote Similarity 0.6212 NPC13495
Remote Similarity 0.6212 NPC134120
Remote Similarity 0.6207 NPC472592
Remote Similarity 0.6207 NPC287473
Remote Similarity 0.6207 NPC470765
Remote Similarity 0.6207 NPC4164
Remote Similarity 0.6204 NPC307651
Remote Similarity 0.6204 NPC98543
Remote Similarity 0.6204 NPC237366
Remote Similarity 0.6202 NPC275104
Remote Similarity 0.6202 NPC245561
Remote Similarity 0.6197 NPC216216
Remote Similarity 0.6197 NPC248363
Remote Similarity 0.6194 NPC182475
Remote Similarity 0.6194 NPC99846
Remote Similarity 0.6194 NPC224584
Remote Similarity 0.6194 NPC269023
Remote Similarity 0.619 NPC95537
Remote Similarity 0.619 NPC48248
Remote Similarity 0.619 NPC2596
Remote Similarity 0.6187 NPC128825
Remote Similarity 0.6187 NPC83718

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  336.02
ALogP  0.0377
MLogP  2.56
XLogP  4.839
HDA  4
HBD  1
Rotatable Bonds  7
TPSA  79.82
RO5 Violation  0