Drug Information

Drug ID:  NPD7029
Drug Name:  ICE inhibitors, Sanofi Winthrop
Molecular Formula:  C28H31Cl2N3O9
Canonical SMILES:  OC(=O)C[C@@H](C(=O)COC(=O)c1c(Cl)cccc1Cl)N=C([C@@H](N=C([C@H](C(C)C)N=C(OCc1ccccc1)O)O)C)O
Standard InCHI:  InChI=1S/C28H31Cl2N3O9/c1-15(2)24(33-28(40)42-13-17-8-5-4-6-9-17)26(38)31-16(3)25(37)32-20(12-22(35)36)21(34)14-41-27(39)23-18(29)10-7-11-19(23)30/h4-11,15-16,20,24H,12-14H2,1-3H3,(H,31,38)(H,32,37)(H,33,40)(H,35,36)/t16-,20-,24-/m0/s1
Standard InCHIKey:  DFQKZFFVISYVDA-YFBXQHAESA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD7029

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 0.7143 NPC49315
Remote Similarity 0.6993 NPC476278
Remote Similarity 0.6961 NPC86678
Remote Similarity 0.6932 NPC269383
Remote Similarity 0.6932 NPC151030
Remote Similarity 0.691 NPC227778
Remote Similarity 0.6908 NPC476183
Remote Similarity 0.6899 NPC473247
Remote Similarity 0.6863 NPC476281
Remote Similarity 0.6863 NPC476184
Remote Similarity 0.6839 NPC476241
Remote Similarity 0.6839 NPC476260
Remote Similarity 0.6795 NPC476179
Remote Similarity 0.6795 NPC4974
Remote Similarity 0.6795 NPC476125
Remote Similarity 0.6795 NPC47667
Remote Similarity 0.6758 NPC134413
Remote Similarity 0.6758 NPC271958
Remote Similarity 0.6758 NPC263507
Remote Similarity 0.6758 NPC45112
Remote Similarity 0.6731 NPC475691
Remote Similarity 0.6686 NPC132771
Remote Similarity 0.6625 NPC301857
Remote Similarity 0.6614 NPC473400
Remote Similarity 0.6614 NPC324251
Remote Similarity 0.6614 NPC471629
Remote Similarity 0.6614 NPC206211
Remote Similarity 0.6614 NPC275170
Remote Similarity 0.6614 NPC306001
Remote Similarity 0.6582 NPC295664
Remote Similarity 0.6561 NPC471623
Remote Similarity 0.6534 NPC473367
Remote Similarity 0.6526 NPC317882
Remote Similarity 0.6526 NPC471754
Remote Similarity 0.6514 NPC207675
Remote Similarity 0.6514 NPC212699
Remote Similarity 0.651 NPC216122
Remote Similarity 0.65 NPC210950
Remote Similarity 0.65 NPC199738
Remote Similarity 0.6497 NPC160493
Remote Similarity 0.6492 NPC67246
Remote Similarity 0.6492 NPC33372
Remote Similarity 0.649 NPC273814
Remote Similarity 0.6456 NPC474283
Remote Similarity 0.6456 NPC475692
Remote Similarity 0.6447 NPC153053
Remote Similarity 0.644 NPC475336
Remote Similarity 0.644 NPC453583
Remote Similarity 0.644 NPC473300
Remote Similarity 0.6438 NPC301943
Remote Similarity 0.6438 NPC474365
Remote Similarity 0.6429 NPC472375
Remote Similarity 0.6402 NPC470392
Remote Similarity 0.6402 NPC475569
Remote Similarity 0.6398 NPC114096
Remote Similarity 0.6396 NPC472391
Remote Similarity 0.6395 NPC324786
Remote Similarity 0.6395 NPC477737
Remote Similarity 0.6392 NPC26285
Remote Similarity 0.6387 NPC169328
Remote Similarity 0.6382 NPC161611
Remote Similarity 0.6369 NPC476750
Remote Similarity 0.6369 NPC473243
Remote Similarity 0.6369 NPC190663
Remote Similarity 0.6364 NPC76453
Remote Similarity 0.6359 NPC208553
Remote Similarity 0.6359 NPC181964
Remote Similarity 0.6359 NPC471606
Remote Similarity 0.6358 NPC148026
Remote Similarity 0.6353 NPC182869
Remote Similarity 0.6352 NPC35996
Remote Similarity 0.6351 NPC269457
Remote Similarity 0.6346 NPC310467
Remote Similarity 0.6345 NPC472392
Remote Similarity 0.6341 NPC246913
Remote Similarity 0.6341 NPC469519
Remote Similarity 0.634 NPC474363
Remote Similarity 0.6327 NPC473490
Remote Similarity 0.6327 NPC473558
Remote Similarity 0.6316 NPC321852
Remote Similarity 0.6312 NPC285394
Remote Similarity 0.6308 NPC191193
Remote Similarity 0.6308 NPC242662
Remote Similarity 0.6308 NPC321072
Remote Similarity 0.6308 NPC215892
Remote Similarity 0.6306 NPC204784
Remote Similarity 0.63 NPC116862
Remote Similarity 0.6291 NPC196246
Remote Similarity 0.6291 NPC214067
Remote Similarity 0.628 NPC272946
Remote Similarity 0.628 NPC471832
Remote Similarity 0.6273 NPC57607
Remote Similarity 0.6272 NPC276652
Remote Similarity 0.6266 NPC45777
Remote Similarity 0.6266 NPC477061
Remote Similarity 0.6266 NPC80150
Remote Similarity 0.6264 NPC205389
Remote Similarity 0.6258 NPC197470
Remote Similarity 0.6257 NPC209509
Remote Similarity 0.625 NPC289383
Remote Similarity 0.625 NPC1082
Remote Similarity 0.625 NPC260818
Remote Similarity 0.625 NPC305912
Remote Similarity 0.625 NPC327699
Remote Similarity 0.625 NPC281104
Remote Similarity 0.625 NPC476003
Remote Similarity 0.6243 NPC105717
Remote Similarity 0.6236 NPC56635
Remote Similarity 0.6235 NPC475660
Remote Similarity 0.6233 NPC118343
Remote Similarity 0.6233 NPC146351
Remote Similarity 0.6229 NPC185404
Remote Similarity 0.6225 NPC10251
Remote Similarity 0.6225 NPC17417
Remote Similarity 0.6221 NPC182475
Remote Similarity 0.6221 NPC153214
Remote Similarity 0.622 NPC325651
Remote Similarity 0.622 NPC2596
Remote Similarity 0.622 NPC478147
Remote Similarity 0.6213 NPC471316
Remote Similarity 0.6211 NPC138798
Remote Similarity 0.6211 NPC473942
Remote Similarity 0.6211 NPC472704
Remote Similarity 0.6209 NPC158282
Remote Similarity 0.6209 NPC270699
Remote Similarity 0.6209 NPC82899
Remote Similarity 0.6207 NPC170668
Remote Similarity 0.6205 NPC244866
Remote Similarity 0.6199 NPC77493
Remote Similarity 0.6199 NPC473497
Remote Similarity 0.6199 NPC213567
Remote Similarity 0.6199 NPC473654
Remote Similarity 0.6196 NPC476749
Remote Similarity 0.6194 NPC471318
Remote Similarity 0.6193 NPC25484
Remote Similarity 0.6193 NPC232583
Remote Similarity 0.619 NPC43755
Remote Similarity 0.619 NPC42211
Remote Similarity 0.619 NPC6570
Remote Similarity 0.619 NPC472247
Remote Similarity 0.6184 NPC251854
Remote Similarity 0.6184 NPC93084
Remote Similarity 0.6175 NPC473502
Remote Similarity 0.6169 NPC128368
Remote Similarity 0.6168 NPC327204
Remote Similarity 0.6168 NPC323379
Remote Similarity 0.6168 NPC477364
Remote Similarity 0.6164 NPC78701
Remote Similarity 0.6164 NPC225060
Remote Similarity 0.6164 NPC35448
Remote Similarity 0.6163 NPC183540
Remote Similarity 0.6159 NPC296712
Remote Similarity 0.6159 NPC56493
Remote Similarity 0.6154 NPC235421
Remote Similarity 0.6149 NPC127857
Remote Similarity 0.6149 NPC472703
Remote Similarity 0.6149 NPC223351
Remote Similarity 0.6149 NPC17760
Remote Similarity 0.6145 NPC326966
Remote Similarity 0.6145 NPC475478
Remote Similarity 0.6145 NPC282294
Remote Similarity 0.6145 NPC30390
Remote Similarity 0.6145 NPC45191
Remote Similarity 0.6145 NPC246079
Remote Similarity 0.6144 NPC319579
Remote Similarity 0.614 NPC139326
Remote Similarity 0.614 NPC91953
Remote Similarity 0.614 NPC469360
Remote Similarity 0.6139 NPC237420
Remote Similarity 0.6135 NPC65310
Remote Similarity 0.6135 NPC476599
Remote Similarity 0.6131 NPC477368
Remote Similarity 0.6131 NPC136608
Remote Similarity 0.6131 NPC38420
Remote Similarity 0.6127 NPC82467
Remote Similarity 0.6127 NPC45307
Remote Similarity 0.6122 NPC325497
Remote Similarity 0.6121 NPC226101
Remote Similarity 0.6121 NPC237182
Remote Similarity 0.6118 NPC469636
Remote Similarity 0.6118 NPC85493
Remote Similarity 0.6114 NPC227905
Remote Similarity 0.6114 NPC146097
Remote Similarity 0.6114 NPC339338
Remote Similarity 0.6111 NPC318067
Remote Similarity 0.6111 NPC471466
Remote Similarity 0.6107 NPC291426
Remote Similarity 0.6105 NPC475413
Remote Similarity 0.6105 NPC242355
Remote Similarity 0.6105 NPC474303
Remote Similarity 0.6104 NPC329011
Remote Similarity 0.6102 NPC286551
Remote Similarity 0.6102 NPC112216
Remote Similarity 0.6102 NPC165260
Remote Similarity 0.6102 NPC198455
Remote Similarity 0.6102 NPC161239
Remote Similarity 0.6102 NPC472761
Remote Similarity 0.6102 NPC125033
Remote Similarity 0.6099 NPC472623
Remote Similarity 0.6098 NPC169913

Drug Structure

External Identifiers

TTD   DIB009758
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  623.14
ALogP  1.1974
MLogP  3
XLogP  4.678
HDA  12
HBD  4
Rotatable Bonds  25
TPSA  187.67
RO5 Violation  2