Drug Information

Drug ID:  NPD3653
Drug Name:  
Molecular Formula:  C19H28ClNO6
Canonical SMILES:  CO[C@@H]1[C@@H](CC[C@@]2([C@H]1[C@]1(C)O[C@H]1CC=C(C)C)CO2)OC(=O)N=C(CCl)O
Standard InCHI:  InChI=1S/C19H28ClNO6/c1-11(2)5-6-13-18(3,27-13)16-15(24-4)12(7-8-19(16)10-25-19)26-17(23)21-14(22)9-20/h5,12-13,15-16H,6-10H2,1-4H3,(H,21,22,23)/t12-,13+,15-,16-,18-,19+/m1/s1
Standard InCHIKey:  MSHZHSPISPJWHW-HUTWWKRSSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD3653

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 0.7961 NPC152480
Remote Similarity 0.6667 NPC119379
Remote Similarity 0.6667 NPC140409
Remote Similarity 0.6667 NPC11491
Remote Similarity 0.6667 NPC156248
Remote Similarity 0.6639 NPC323532
Remote Similarity 0.6635 NPC298595
Remote Similarity 0.6633 NPC93213
Remote Similarity 0.6613 NPC282003
Remote Similarity 0.6613 NPC188222
Remote Similarity 0.6613 NPC310035
Remote Similarity 0.661 NPC170294
Remote Similarity 0.6577 NPC474994
Remote Similarity 0.6577 NPC476021
Remote Similarity 0.6577 NPC236176
Remote Similarity 0.6577 NPC476040
Remote Similarity 0.6574 NPC91251
Remote Similarity 0.6571 NPC214315
Remote Similarity 0.656 NPC303006
Remote Similarity 0.6545 NPC469583
Remote Similarity 0.6542 NPC161560
Remote Similarity 0.6542 NPC128066
Remote Similarity 0.6509 NPC475087
Remote Similarity 0.65 NPC89018
Remote Similarity 0.6496 NPC181994
Remote Similarity 0.6496 NPC128210
Remote Similarity 0.6491 NPC470972
Remote Similarity 0.6486 NPC472995
Remote Similarity 0.6486 NPC472996
Remote Similarity 0.6486 NPC472997
Remote Similarity 0.6481 NPC191323
Remote Similarity 0.6476 NPC290731
Remote Similarity 0.646 NPC269713
Remote Similarity 0.646 NPC271295
Remote Similarity 0.646 NPC79303
Remote Similarity 0.6446 NPC226608
Remote Similarity 0.6446 NPC88867
Remote Similarity 0.6436 NPC52755
Remote Similarity 0.6429 NPC472998
Remote Similarity 0.6429 NPC120446
Remote Similarity 0.6423 NPC476714
Remote Similarity 0.641 NPC319438
Remote Similarity 0.641 NPC216636
Remote Similarity 0.6404 NPC472554
Remote Similarity 0.6393 NPC470466
Remote Similarity 0.6372 NPC477876
Remote Similarity 0.6372 NPC477875
Remote Similarity 0.6356 NPC70235
Remote Similarity 0.6355 NPC44538
Remote Similarity 0.6348 NPC472552
Remote Similarity 0.6341 NPC296822
Remote Similarity 0.6339 NPC103165
Remote Similarity 0.6339 NPC210717
Remote Similarity 0.6333 NPC194619
Remote Similarity 0.6333 NPC470467
Remote Similarity 0.6328 NPC470973
Remote Similarity 0.6325 NPC470980
Remote Similarity 0.6316 NPC16601
Remote Similarity 0.6316 NPC272223
Remote Similarity 0.6311 NPC474739
Remote Similarity 0.6306 NPC178949
Remote Similarity 0.6306 NPC96736
Remote Similarity 0.6306 NPC161998
Remote Similarity 0.6303 NPC322912
Remote Similarity 0.6299 NPC280498
Remote Similarity 0.6296 NPC470260
Remote Similarity 0.6296 NPC75443
Remote Similarity 0.6293 NPC215988
Remote Similarity 0.6293 NPC165608
Remote Similarity 0.6286 NPC231601
Remote Similarity 0.6283 NPC473244
Remote Similarity 0.6281 NPC470468
Remote Similarity 0.6262 NPC475684
Remote Similarity 0.6262 NPC476217
Remote Similarity 0.6262 NPC255143
Remote Similarity 0.6261 NPC98225
Remote Similarity 0.626 NPC474333
Remote Similarity 0.625 NPC473594
Remote Similarity 0.625 NPC472215
Remote Similarity 0.625 NPC473975
Remote Similarity 0.625 NPC471270
Remote Similarity 0.625 NPC472214
Remote Similarity 0.625 NPC476720
Remote Similarity 0.625 NPC473843
Remote Similarity 0.625 NPC474586
Remote Similarity 0.6239 NPC246028
Remote Similarity 0.6239 NPC291875
Remote Similarity 0.6239 NPC97103
Remote Similarity 0.6239 NPC115607
Remote Similarity 0.623 NPC477266
Remote Similarity 0.6228 NPC102426
Remote Similarity 0.6228 NPC312325
Remote Similarity 0.6228 NPC300179
Remote Similarity 0.6218 NPC94377
Remote Similarity 0.6212 NPC470185
Remote Similarity 0.6207 NPC11956
Remote Similarity 0.6204 NPC189777
Remote Similarity 0.6195 NPC221801
Remote Similarity 0.6195 NPC471903
Remote Similarity 0.6195 NPC211810
Remote Similarity 0.6195 NPC471765
Remote Similarity 0.6195 NPC57664
Remote Similarity 0.6195 NPC284194
Remote Similarity 0.619 NPC259858
Remote Similarity 0.6186 NPC471206
Remote Similarity 0.6186 NPC51719
Remote Similarity 0.6186 NPC477090
Remote Similarity 0.6182 NPC471378
Remote Similarity 0.6182 NPC312471
Remote Similarity 0.6179 NPC73314
Remote Similarity 0.6176 NPC476558
Remote Similarity 0.6174 NPC254567
Remote Similarity 0.6174 NPC38855
Remote Similarity 0.6174 NPC474571
Remote Similarity 0.6174 NPC188968
Remote Similarity 0.6174 NPC274643
Remote Similarity 0.6174 NPC475877
Remote Similarity 0.6168 NPC476725
Remote Similarity 0.6168 NPC471379
Remote Similarity 0.6168 NPC196911
Remote Similarity 0.6167 NPC299590
Remote Similarity 0.6167 NPC475586
Remote Similarity 0.6167 NPC475191
Remote Similarity 0.6161 NPC140277
Remote Similarity 0.6161 NPC476716
Remote Similarity 0.6154 NPC471266
Remote Similarity 0.6154 NPC95124
Remote Similarity 0.6154 NPC474575
Remote Similarity 0.6154 NPC23584
Remote Similarity 0.6154 NPC236707
Remote Similarity 0.6147 NPC309656
Remote Similarity 0.6147 NPC476724
Remote Similarity 0.6147 NPC476723
Remote Similarity 0.6147 NPC92370
Remote Similarity 0.614 NPC261807
Remote Similarity 0.614 NPC475033
Remote Similarity 0.614 NPC475032
Remote Similarity 0.614 NPC199099
Remote Similarity 0.614 NPC205143
Remote Similarity 0.6134 NPC471205
Remote Similarity 0.6132 NPC127917
Remote Similarity 0.6132 NPC5958
Remote Similarity 0.6126 NPC312805
Remote Similarity 0.6126 NPC114389
Remote Similarity 0.6126 NPC122057
Remote Similarity 0.6121 NPC289670
Remote Similarity 0.6121 NPC235920
Remote Similarity 0.6121 NPC96784
Remote Similarity 0.6121 NPC476132
Remote Similarity 0.6121 NPC475617
Remote Similarity 0.6117 NPC477089
Remote Similarity 0.6117 NPC68119
Remote Similarity 0.6117 NPC13823
Remote Similarity 0.6111 NPC246347
Remote Similarity 0.6106 NPC292178
Remote Similarity 0.6106 NPC86893
Remote Similarity 0.6106 NPC276110
Remote Similarity 0.6103 NPC246209
Remote Similarity 0.6102 NPC194941
Remote Similarity 0.6102 NPC473543
Remote Similarity 0.61 NPC476709
Remote Similarity 0.6098 NPC472757
Remote Similarity 0.6095 NPC118116
Remote Similarity 0.6087 NPC470067
Remote Similarity 0.6087 NPC477928
Remote Similarity 0.6087 NPC470066
Remote Similarity 0.6087 NPC470068
Remote Similarity 0.608 NPC58662
Remote Similarity 0.6078 NPC170148
Remote Similarity 0.6075 NPC102048
Remote Similarity 0.6075 NPC222634
Remote Similarity 0.6071 NPC7349
Remote Similarity 0.6068 NPC109195
Remote Similarity 0.6068 NPC283567
Remote Similarity 0.6068 NPC165578
Remote Similarity 0.6068 NPC475344
Remote Similarity 0.6068 NPC475038
Remote Similarity 0.6068 NPC476471
Remote Similarity 0.6068 NPC478176
Remote Similarity 0.6066 NPC474846
Remote Similarity 0.6066 NPC469656
Remote Similarity 0.6066 NPC469655
Remote Similarity 0.6055 NPC471377
Remote Similarity 0.6053 NPC475380
Remote Similarity 0.6053 NPC194132
Remote Similarity 0.6053 NPC129569
Remote Similarity 0.6053 NPC475304
Remote Similarity 0.6053 NPC209297
Remote Similarity 0.605 NPC470979
Remote Similarity 0.605 NPC103088
Remote Similarity 0.605 NPC477877
Remote Similarity 0.605 NPC470975
Remote Similarity 0.6048 NPC472400
Remote Similarity 0.6036 NPC209816
Remote Similarity 0.6036 NPC470832
Remote Similarity 0.6036 NPC10274
Remote Similarity 0.6034 NPC324598
Remote Similarity 0.6034 NPC476195
Remote Similarity 0.6033 NPC469370
Remote Similarity 0.6032 NPC471121

Drug Structure

External Identifiers

TTD   DNC001453
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   14942883
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  401.16
ALogP  1.0854
MLogP  2.67
XLogP  2.237
HDA  7
HBD  1
Rotatable Bonds  14
TPSA  93.18
RO5 Violation  0