Drug Information

Drug ID:  NPD5548
Drug Name:  
Molecular Formula:  C23H25F3N2O5S
Canonical SMILES:  OC(=O)C1Cc2c(C1)c(ccc2)S(=O)(=O)N1[C@H](C)CN(C[C@@H]1C)c1ccc(cc1)OC(F)(F)F
Standard InCHI:  InChI=1S/C23H25F3N2O5S/c1-14-12-27(18-6-8-19(9-7-18)33-23(24,25)26)13-15(2)28(14)34(31,32)21-5-3-4-16-10-17(22(29)30)11-20(16)21/h3-9,14-15,17H,10-13H2,1-2H3,(H,29,30)/t14-,15+,17?
Standard InCHIKey:  FNUIAXIWDUBUGM-FKEKPDDDSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD5548

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 NPC21425
Remote Similarity 0.6965 NPC474059
Remote Similarity 0.6863 NPC203972
Remote Similarity 0.6852 NPC234772
Remote Similarity 0.6754 NPC93653
Remote Similarity 0.6683 NPC28510
Remote Similarity 0.6604 NPC474077
Remote Similarity 0.6588 NPC138830
Remote Similarity 0.6585 NPC477186
Remote Similarity 0.6573 NPC207971
Remote Similarity 0.6571 NPC71124
Remote Similarity 0.6571 NPC17677
Remote Similarity 0.657 NPC473004
Remote Similarity 0.6564 NPC24954
Remote Similarity 0.6564 NPC314725
Remote Similarity 0.6564 NPC313375
Remote Similarity 0.656 NPC472098
Remote Similarity 0.6558 NPC478075
Remote Similarity 0.6553 NPC5630
Remote Similarity 0.6553 NPC473569
Remote Similarity 0.6546 NPC199737
Remote Similarity 0.6542 NPC268077
Remote Similarity 0.6535 NPC288305
Remote Similarity 0.6532 NPC288110
Remote Similarity 0.6531 NPC472115
Remote Similarity 0.6531 NPC472114
Remote Similarity 0.6512 NPC195787
Remote Similarity 0.6512 NPC246140
Remote Similarity 0.6493 NPC193906
Remote Similarity 0.6493 NPC23080
Remote Similarity 0.649 NPC204970
Remote Similarity 0.6468 NPC269449
Remote Similarity 0.6462 NPC230942
Remote Similarity 0.6462 NPC315498
Remote Similarity 0.6442 NPC22476
Remote Similarity 0.6438 NPC82541
Remote Similarity 0.6432 NPC474814
Remote Similarity 0.6432 NPC112336
Remote Similarity 0.6429 NPC230313
Remote Similarity 0.6409 NPC127996
Remote Similarity 0.6409 NPC119722
Remote Similarity 0.6404 NPC85613
Remote Similarity 0.6402 NPC471489
Remote Similarity 0.6396 NPC70172
Remote Similarity 0.6394 NPC174629
Remote Similarity 0.6389 NPC87714
Remote Similarity 0.6389 NPC475147
Remote Similarity 0.6385 NPC5374
Remote Similarity 0.6381 NPC254957
Remote Similarity 0.636 NPC476436
Remote Similarity 0.6359 NPC473007
Remote Similarity 0.6356 NPC472099
Remote Similarity 0.6355 NPC127178
Remote Similarity 0.6355 NPC67904
Remote Similarity 0.6351 NPC198401
Remote Similarity 0.635 NPC85482
Remote Similarity 0.6349 NPC185838
Remote Similarity 0.634 NPC315257
Remote Similarity 0.6339 NPC96321
Remote Similarity 0.6338 NPC265642
Remote Similarity 0.6338 NPC132874
Remote Similarity 0.6338 NPC138615
Remote Similarity 0.6338 NPC218733
Remote Similarity 0.6338 NPC100863
Remote Similarity 0.6335 NPC428
Remote Similarity 0.6335 NPC246587
Remote Similarity 0.6335 NPC24233
Remote Similarity 0.6335 NPC147390
Remote Similarity 0.6335 NPC135538
Remote Similarity 0.6335 NPC476571
Remote Similarity 0.6332 NPC473458
Remote Similarity 0.6329 NPC33902
Remote Similarity 0.6329 NPC276674
Remote Similarity 0.6327 NPC46259
Remote Similarity 0.6324 NPC287588
Remote Similarity 0.6323 NPC152768
Remote Similarity 0.6323 NPC148183
Remote Similarity 0.6318 NPC471304
Remote Similarity 0.6316 NPC473008
Remote Similarity 0.6316 NPC231924
Remote Similarity 0.631 NPC213206
Remote Similarity 0.631 NPC474915
Remote Similarity 0.631 NPC188163
Remote Similarity 0.631 NPC328750
Remote Similarity 0.6305 NPC285941
Remote Similarity 0.6293 NPC474192
Remote Similarity 0.6293 NPC475720
Remote Similarity 0.6286 NPC203628
Remote Similarity 0.6283 NPC179825
Remote Similarity 0.6283 NPC476151
Remote Similarity 0.6283 NPC191376
Remote Similarity 0.6283 NPC10653
Remote Similarity 0.6283 NPC321505
Remote Similarity 0.6283 NPC318525
Remote Similarity 0.6278 NPC189661
Remote Similarity 0.6276 NPC63210
Remote Similarity 0.6276 NPC97380
Remote Similarity 0.6276 NPC263709
Remote Similarity 0.6276 NPC310403
Remote Similarity 0.6276 NPC148468
Remote Similarity 0.6276 NPC243673
Remote Similarity 0.6274 NPC243626
Remote Similarity 0.6273 NPC475133
Remote Similarity 0.6273 NPC477160
Remote Similarity 0.6268 NPC320088
Remote Similarity 0.6263 NPC9373
Remote Similarity 0.6261 NPC10732
Remote Similarity 0.6261 NPC159815
Remote Similarity 0.6257 NPC314682
Remote Similarity 0.6256 NPC476441
Remote Similarity 0.6256 NPC226708
Remote Similarity 0.625 NPC475959
Remote Similarity 0.6244 NPC474058
Remote Similarity 0.6244 NPC5167
Remote Similarity 0.6239 NPC160113
Remote Similarity 0.6239 NPC476220
Remote Similarity 0.6238 NPC477185
Remote Similarity 0.6238 NPC474904
Remote Similarity 0.6232 NPC179704
Remote Similarity 0.6231 NPC52059
Remote Similarity 0.6231 NPC299582
Remote Similarity 0.6231 NPC470069
Remote Similarity 0.6225 NPC477187
Remote Similarity 0.6223 NPC476429
Remote Similarity 0.6222 NPC126556
Remote Similarity 0.6221 NPC1464
Remote Similarity 0.6218 NPC477565
Remote Similarity 0.6218 NPC103379
Remote Similarity 0.6214 NPC190461
Remote Similarity 0.621 NPC472111
Remote Similarity 0.6203 NPC204156
Remote Similarity 0.6202 NPC249405
Remote Similarity 0.62 NPC278887
Remote Similarity 0.6193 NPC301163
Remote Similarity 0.6193 NPC473460
Remote Similarity 0.619 NPC230098
Remote Similarity 0.6188 NPC126676
Remote Similarity 0.6188 NPC469671
Remote Similarity 0.6186 NPC88249
Remote Similarity 0.6186 NPC151895
Remote Similarity 0.6186 NPC220858
Remote Similarity 0.6186 NPC192768
Remote Similarity 0.6186 NPC97221
Remote Similarity 0.6184 NPC128476
Remote Similarity 0.6182 NPC193238
Remote Similarity 0.6175 NPC257390
Remote Similarity 0.6175 NPC232600
Remote Similarity 0.6168 NPC303214
Remote Similarity 0.6167 NPC222046
Remote Similarity 0.6166 NPC7467
Remote Similarity 0.6166 NPC144691
Remote Similarity 0.6164 NPC14339
Remote Similarity 0.6161 NPC473006
Remote Similarity 0.6161 NPC312531
Remote Similarity 0.6158 NPC210415
Remote Similarity 0.6158 NPC293255
Remote Similarity 0.6158 NPC476425
Remote Similarity 0.6158 NPC298851
Remote Similarity 0.6158 NPC128019
Remote Similarity 0.6158 NPC21752
Remote Similarity 0.6158 NPC476567
Remote Similarity 0.6158 NPC276993
Remote Similarity 0.6158 NPC181138
Remote Similarity 0.6158 NPC136860
Remote Similarity 0.6157 NPC148124
Remote Similarity 0.6154 NPC329567
Remote Similarity 0.6154 NPC478076
Remote Similarity 0.6154 NPC330683
Remote Similarity 0.6147 NPC473005
Remote Similarity 0.6142 NPC184026
Remote Similarity 0.6142 NPC211525
Remote Similarity 0.6142 NPC278799
Remote Similarity 0.6142 NPC110416
Remote Similarity 0.6142 NPC249797
Remote Similarity 0.6142 NPC469817
Remote Similarity 0.6142 NPC172765
Remote Similarity 0.6142 NPC189266
Remote Similarity 0.6142 NPC5238
Remote Similarity 0.6142 NPC2413
Remote Similarity 0.6142 NPC153694
Remote Similarity 0.6142 NPC127674
Remote Similarity 0.6142 NPC193949
Remote Similarity 0.6142 NPC93593
Remote Similarity 0.6142 NPC295691
Remote Similarity 0.6142 NPC39701
Remote Similarity 0.6142 NPC207757
Remote Similarity 0.6142 NPC54379
Remote Similarity 0.6142 NPC204828
Remote Similarity 0.6142 NPC276588
Remote Similarity 0.6139 NPC471778
Remote Similarity 0.6134 NPC60538
Remote Similarity 0.6134 NPC304837
Remote Similarity 0.6134 NPC207824
Remote Similarity 0.6134 NPC476258
Remote Similarity 0.6134 NPC469450
Remote Similarity 0.6134 NPC475816
Remote Similarity 0.6131 NPC111485
Remote Similarity 0.6131 NPC191863
Remote Similarity 0.6131 NPC289776
Remote Similarity 0.6131 NPC133470

Drug Structure

External Identifiers

TTD   DCL000143
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  498.14
ALogP  1.4441
MLogP  2.78
XLogP  4.717
HDA  6
HBD  1
Rotatable Bonds  12
TPSA  95.53
RO5 Violation  0