Drug Information

Drug ID:  NPD1787
Drug Name:  
Molecular Formula:  C15H23N3O4S
Canonical SMILES:  CCN1CCC[C@@H]1CN=C(c1cc(ccc1OC)S(=O)(=O)N)O
Standard InCHI:  InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)/t11-/m1/s1
Standard InCHIKey:  BGRJTUBHPOOWDU-LLVKDONJSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1787

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 0.7515 NPC208280
Intermediate Similarity 0.7103 NPC43275
Intermediate Similarity 0.707 NPC477838
Intermediate Similarity 0.707 NPC477837
Intermediate Similarity 0.7034 NPC5932
Remote Similarity 0.697 NPC206372
Remote Similarity 0.697 NPC203424
Remote Similarity 0.6839 NPC274732
Remote Similarity 0.681 NPC474649
Remote Similarity 0.681 NPC474652
Remote Similarity 0.679 NPC128237
Remote Similarity 0.679 NPC83790
Remote Similarity 0.6783 NPC166837
Remote Similarity 0.6776 NPC29477
Remote Similarity 0.675 NPC189724
Remote Similarity 0.675 NPC83289
Remote Similarity 0.675 NPC212850
Remote Similarity 0.6731 NPC471953
Remote Similarity 0.6711 NPC17388
Remote Similarity 0.6711 NPC289330
Remote Similarity 0.6711 NPC471308
Remote Similarity 0.6711 NPC53596
Remote Similarity 0.6711 NPC160120
Remote Similarity 0.6667 NPC324702
Remote Similarity 0.6667 NPC324081
Remote Similarity 0.6667 NPC86966
Remote Similarity 0.6628 NPC472923
Remote Similarity 0.6625 NPC193528
Remote Similarity 0.6624 NPC97870
Remote Similarity 0.6624 NPC307123
Remote Similarity 0.6624 NPC247018
Remote Similarity 0.6607 NPC256689
Remote Similarity 0.6607 NPC123011
Remote Similarity 0.6606 NPC245974
Remote Similarity 0.6601 NPC62101
Remote Similarity 0.6601 NPC95733
Remote Similarity 0.66 NPC263835
Remote Similarity 0.66 NPC41801
Remote Similarity 0.66 NPC112823
Remote Similarity 0.66 NPC321133
Remote Similarity 0.6599 NPC303370
Remote Similarity 0.659 NPC254700
Remote Similarity 0.6585 NPC247298
Remote Similarity 0.6581 NPC477839
Remote Similarity 0.6579 NPC471314
Remote Similarity 0.6579 NPC471315
Remote Similarity 0.6573 NPC309982
Remote Similarity 0.6564 NPC475698
Remote Similarity 0.6558 NPC136112
Remote Similarity 0.6558 NPC141739
Remote Similarity 0.6556 NPC83279
Remote Similarity 0.6554 NPC258992
Remote Similarity 0.6552 NPC227553
Remote Similarity 0.6545 NPC9373
Remote Similarity 0.6538 NPC469977
Remote Similarity 0.6536 NPC211218
Remote Similarity 0.651 NPC323948
Remote Similarity 0.6503 NPC186469
Remote Similarity 0.6503 NPC204546
Remote Similarity 0.6497 NPC470706
Remote Similarity 0.6491 NPC319320
Remote Similarity 0.6491 NPC287757
Remote Similarity 0.6486 NPC317254
Remote Similarity 0.6481 NPC476989
Remote Similarity 0.6474 NPC153990
Remote Similarity 0.6474 NPC251571
Remote Similarity 0.6474 NPC186898
Remote Similarity 0.6458 NPC97811
Remote Similarity 0.6458 NPC146530
Remote Similarity 0.6456 NPC114102
Remote Similarity 0.6446 NPC313414
Remote Similarity 0.6424 NPC256369
Remote Similarity 0.6424 NPC283760
Remote Similarity 0.6419 NPC118202
Remote Similarity 0.6415 NPC214869
Remote Similarity 0.6415 NPC118419
Remote Similarity 0.6415 NPC470392
Remote Similarity 0.641 NPC218323
Remote Similarity 0.641 NPC251466
Remote Similarity 0.641 NPC301713
Remote Similarity 0.6409 NPC283999
Remote Similarity 0.6403 NPC315921
Remote Similarity 0.64 NPC314725
Remote Similarity 0.64 NPC313375
Remote Similarity 0.6398 NPC11147
Remote Similarity 0.6398 NPC237227
Remote Similarity 0.6392 NPC195749
Remote Similarity 0.6392 NPC52029
Remote Similarity 0.6392 NPC35961
Remote Similarity 0.6387 NPC300955
Remote Similarity 0.6378 NPC329731
Remote Similarity 0.6375 NPC105541
Remote Similarity 0.6369 NPC99798
Remote Similarity 0.6369 NPC157740
Remote Similarity 0.6369 NPC191302
Remote Similarity 0.6358 NPC307682
Remote Similarity 0.6358 NPC313694
Remote Similarity 0.6358 NPC242159
Remote Similarity 0.6358 NPC131440
Remote Similarity 0.6358 NPC329980
Remote Similarity 0.6351 NPC26524
Remote Similarity 0.6346 NPC170583
Remote Similarity 0.6346 NPC207541
Remote Similarity 0.6346 NPC246133
Remote Similarity 0.6346 NPC182147
Remote Similarity 0.6346 NPC152186
Remote Similarity 0.6346 NPC320242
Remote Similarity 0.6346 NPC71105
Remote Similarity 0.6345 NPC153690
Remote Similarity 0.6345 NPC241549
Remote Similarity 0.634 NPC183262
Remote Similarity 0.6337 NPC326349
Remote Similarity 0.6337 NPC323336
Remote Similarity 0.6335 NPC477527
Remote Similarity 0.6331 NPC296858
Remote Similarity 0.6329 NPC471306
Remote Similarity 0.6329 NPC471321
Remote Similarity 0.6329 NPC147247
Remote Similarity 0.6329 NPC246974
Remote Similarity 0.6329 NPC155838
Remote Similarity 0.6327 NPC21890
Remote Similarity 0.6325 NPC474553
Remote Similarity 0.6319 NPC231705
Remote Similarity 0.6319 NPC254610
Remote Similarity 0.6312 NPC130595
Remote Similarity 0.6312 NPC328793
Remote Similarity 0.6312 NPC93882
Remote Similarity 0.631 NPC132771
Remote Similarity 0.6306 NPC156944
Remote Similarity 0.6303 NPC474128
Remote Similarity 0.6301 NPC258056
Remote Similarity 0.6299 NPC211992
Remote Similarity 0.6298 NPC228040
Remote Similarity 0.6296 NPC470471
Remote Similarity 0.6294 NPC262166
Remote Similarity 0.6291 NPC38458
Remote Similarity 0.6291 NPC311737
Remote Similarity 0.629 NPC4910
Remote Similarity 0.6287 NPC16188
Remote Similarity 0.6286 NPC22014
Remote Similarity 0.628 NPC296898
Remote Similarity 0.6276 NPC233320
Remote Similarity 0.6276 NPC142297
Remote Similarity 0.6273 NPC313737
Remote Similarity 0.6273 NPC285078
Remote Similarity 0.6273 NPC6854
Remote Similarity 0.6272 NPC473491
Remote Similarity 0.6266 NPC291449
Remote Similarity 0.6266 NPC41331
Remote Similarity 0.6265 NPC266741
Remote Similarity 0.6264 NPC475421
Remote Similarity 0.6259 NPC474149
Remote Similarity 0.6257 NPC47672
Remote Similarity 0.625 NPC255550
Remote Similarity 0.625 NPC308885
Remote Similarity 0.625 NPC42383
Remote Similarity 0.625 NPC476570
Remote Similarity 0.6235 NPC218530
Remote Similarity 0.6235 NPC473463
Remote Similarity 0.6229 NPC195766
Remote Similarity 0.6229 NPC206736
Remote Similarity 0.6228 NPC81026
Remote Similarity 0.6225 NPC82963
Remote Similarity 0.6224 NPC178902
Remote Similarity 0.6222 NPC474881
Remote Similarity 0.6221 NPC244509
Remote Similarity 0.6221 NPC476268
Remote Similarity 0.622 NPC312770
Remote Similarity 0.622 NPC160607
Remote Similarity 0.622 NPC470470
Remote Similarity 0.622 NPC41473
Remote Similarity 0.622 NPC14600
Remote Similarity 0.622 NPC204848
Remote Similarity 0.6215 NPC94292
Remote Similarity 0.6211 NPC166624
Remote Similarity 0.6201 NPC196091
Remote Similarity 0.6199 NPC469540
Remote Similarity 0.6199 NPC258222
Remote Similarity 0.6199 NPC56685
Remote Similarity 0.6199 NPC469539
Remote Similarity 0.6197 NPC289381
Remote Similarity 0.6197 NPC155847
Remote Similarity 0.6196 NPC475828
Remote Similarity 0.6196 NPC264956
Remote Similarity 0.6196 NPC138365
Remote Similarity 0.6194 NPC474862
Remote Similarity 0.6183 NPC299806
Remote Similarity 0.6182 NPC299583
Remote Similarity 0.618 NPC473502
Remote Similarity 0.6178 NPC184933
Remote Similarity 0.6178 NPC59827
Remote Similarity 0.6176 NPC476151
Remote Similarity 0.6173 NPC169766
Remote Similarity 0.6171 NPC160931
Remote Similarity 0.6171 NPC37205
Remote Similarity 0.6168 NPC222039
Remote Similarity 0.6168 NPC100478
Remote Similarity 0.6164 NPC194034
Remote Similarity 0.6162 NPC167763
Remote Similarity 0.6162 NPC470112

Drug Structure

External Identifiers

TTD   DAP000310
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   643497
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  341.14
ALogP  -1.5314
MLogP  2.23
XLogP  0.7
HDA  6
HBD  2
Rotatable Bonds  10
TPSA  113.6
RO5 Violation  0