Drug Information

Drug ID:  NPD8064
Drug Name:  
Molecular Formula:  C37H45Cl2N2O2
Canonical SMILES:  CC(Oc1cccc(c1)CC(=O)N1CCC[C@](C1)(CC[N+]12CCC(CC1)(CC2)c1ccccc1)c1ccc(c(c1)Cl)Cl)C
Standard InCHI:  InChI=1S/C37H45Cl2N2O2/c1-28(2)43-32-11-6-8-29(24-32)25-35(42)40-19-7-14-37(27-40,31-12-13-33(38)34(39)26-31)18-23-41-20-15-36(16-21-41,17-22-41)30-9-4-3-5-10-30/h3-6,8-13,24,26,28H,7,14-23,25,27H2,1-2H3/q+1/t36?,37-,41?/m1/s1
Standard InCHIKey:  RPDFDSQFBCJTDY-GAQXSTBRSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD8064

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 0.7118 NPC316906
Remote Similarity 0.6793 NPC247639
Remote Similarity 0.6793 NPC25084
Remote Similarity 0.675 NPC264938
Remote Similarity 0.6703 NPC476443
Remote Similarity 0.6703 NPC133817
Remote Similarity 0.6702 NPC164608
Remote Similarity 0.6633 NPC115906
Remote Similarity 0.662 NPC38964
Remote Similarity 0.6614 NPC475393
Remote Similarity 0.6611 NPC189908
Remote Similarity 0.6607 NPC255253
Remote Similarity 0.6602 NPC473005
Remote Similarity 0.6596 NPC475780
Remote Similarity 0.6564 NPC222524
Remote Similarity 0.6564 NPC32064
Remote Similarity 0.6561 NPC471396
Remote Similarity 0.6552 NPC266425
Remote Similarity 0.6545 NPC268503
Remote Similarity 0.6545 NPC240841
Remote Similarity 0.6545 NPC256012
Remote Similarity 0.6545 NPC317272
Remote Similarity 0.6545 NPC250846
Remote Similarity 0.6545 NPC42549
Remote Similarity 0.6515 NPC138083
Remote Similarity 0.6515 NPC229234
Remote Similarity 0.6512 NPC283079
Remote Similarity 0.6495 NPC227683
Remote Similarity 0.6486 NPC119669
Remote Similarity 0.6485 NPC473716
Remote Similarity 0.6485 NPC475597
Remote Similarity 0.6482 NPC276120
Remote Similarity 0.6481 NPC82056
Remote Similarity 0.6471 NPC308709
Remote Similarity 0.6471 NPC149962
Remote Similarity 0.6467 NPC92541
Remote Similarity 0.6462 NPC12424
Remote Similarity 0.6462 NPC129518
Remote Similarity 0.6462 NPC41376
Remote Similarity 0.6462 NPC251580
Remote Similarity 0.6457 NPC325568
Remote Similarity 0.645 NPC214629
Remote Similarity 0.6441 NPC167944
Remote Similarity 0.6441 NPC42793
Remote Similarity 0.6441 NPC231884
Remote Similarity 0.6441 NPC106606
Remote Similarity 0.6439 NPC144314
Remote Similarity 0.6432 NPC473007
Remote Similarity 0.6425 NPC242728
Remote Similarity 0.641 NPC317145
Remote Similarity 0.641 NPC115284
Remote Similarity 0.641 NPC198498
Remote Similarity 0.641 NPC10908
Remote Similarity 0.641 NPC276890
Remote Similarity 0.641 NPC317439
Remote Similarity 0.641 NPC63646
Remote Similarity 0.641 NPC76682
Remote Similarity 0.641 NPC227060
Remote Similarity 0.6408 NPC50548
Remote Similarity 0.6404 NPC225745
Remote Similarity 0.639 NPC477258
Remote Similarity 0.6386 NPC174122
Remote Similarity 0.6386 NPC64140
Remote Similarity 0.6383 NPC80129
Remote Similarity 0.6383 NPC187022
Remote Similarity 0.6377 NPC123859
Remote Similarity 0.6359 NPC144863
Remote Similarity 0.635 NPC102760
Remote Similarity 0.6349 NPC323443
Remote Similarity 0.6349 NPC180756
Remote Similarity 0.6346 NPC138830
Remote Similarity 0.6344 NPC478189
Remote Similarity 0.6337 NPC169387
Remote Similarity 0.6337 NPC234069
Remote Similarity 0.6337 NPC477259
Remote Similarity 0.6327 NPC475215
Remote Similarity 0.6327 NPC108434
Remote Similarity 0.6321 NPC471651
Remote Similarity 0.6319 NPC136860
Remote Similarity 0.6319 NPC128019
Remote Similarity 0.6319 NPC476567
Remote Similarity 0.6316 NPC320287
Remote Similarity 0.6313 NPC293093
Remote Similarity 0.6311 NPC470646
Remote Similarity 0.6308 NPC473748
Remote Similarity 0.6305 NPC473008
Remote Similarity 0.6305 NPC29531
Remote Similarity 0.6305 NPC469437
Remote Similarity 0.6305 NPC208890
Remote Similarity 0.6302 NPC254700
Remote Similarity 0.63 NPC239584
Remote Similarity 0.6298 NPC470925
Remote Similarity 0.6298 NPC267414
Remote Similarity 0.6296 NPC473006
Remote Similarity 0.6292 NPC180647
Remote Similarity 0.628 NPC279665
Remote Similarity 0.628 NPC66909
Remote Similarity 0.6275 NPC473407
Remote Similarity 0.6275 NPC473378
Remote Similarity 0.627 NPC210437
Remote Similarity 0.627 NPC476144
Remote Similarity 0.627 NPC51957
Remote Similarity 0.627 NPC106295
Remote Similarity 0.627 NPC16107
Remote Similarity 0.6268 NPC475654
Remote Similarity 0.6256 NPC284842
Remote Similarity 0.625 NPC243454
Remote Similarity 0.625 NPC475479
Remote Similarity 0.625 NPC9373
Remote Similarity 0.625 NPC135006
Remote Similarity 0.625 NPC474599
Remote Similarity 0.6244 NPC79130
Remote Similarity 0.6244 NPC473004
Remote Similarity 0.6243 NPC314682
Remote Similarity 0.6238 NPC254441
Remote Similarity 0.6238 NPC274716
Remote Similarity 0.6238 NPC167116
Remote Similarity 0.6237 NPC7467
Remote Similarity 0.6232 NPC473371
Remote Similarity 0.6219 NPC286119
Remote Similarity 0.6218 NPC153631
Remote Similarity 0.6216 NPC290404
Remote Similarity 0.6215 NPC313663
Remote Similarity 0.6211 NPC319320
Remote Similarity 0.6211 NPC287757
Remote Similarity 0.6209 NPC323204
Remote Similarity 0.6209 NPC328750
Remote Similarity 0.6209 NPC474915
Remote Similarity 0.6209 NPC76312
Remote Similarity 0.6209 NPC213206
Remote Similarity 0.6209 NPC188163
Remote Similarity 0.6207 NPC218323
Remote Similarity 0.6205 NPC269383
Remote Similarity 0.6205 NPC151030
Remote Similarity 0.6203 NPC219162
Remote Similarity 0.6203 NPC470088
Remote Similarity 0.6193 NPC155506
Remote Similarity 0.6193 NPC159767
Remote Similarity 0.619 NPC67904
Remote Similarity 0.6188 NPC258657
Remote Similarity 0.6188 NPC328155
Remote Similarity 0.6188 NPC73492
Remote Similarity 0.6188 NPC217748
Remote Similarity 0.6188 NPC311973
Remote Similarity 0.6188 NPC90998
Remote Similarity 0.6188 NPC290005
Remote Similarity 0.6188 NPC42663
Remote Similarity 0.6188 NPC30779
Remote Similarity 0.6188 NPC15414
Remote Similarity 0.6188 NPC290582
Remote Similarity 0.6188 NPC239824
Remote Similarity 0.6188 NPC8836
Remote Similarity 0.6188 NPC185639
Remote Similarity 0.6188 NPC104196
Remote Similarity 0.6188 NPC223690
Remote Similarity 0.6188 NPC229373
Remote Similarity 0.6188 NPC299990
Remote Similarity 0.6188 NPC181796
Remote Similarity 0.6188 NPC150712
Remote Similarity 0.6188 NPC222661
Remote Similarity 0.6188 NPC206061
Remote Similarity 0.6188 NPC279228
Remote Similarity 0.6188 NPC7715
Remote Similarity 0.6188 NPC49075
Remote Similarity 0.6188 NPC182052
Remote Similarity 0.6188 NPC285931
Remote Similarity 0.6188 NPC271013
Remote Similarity 0.6188 NPC54654
Remote Similarity 0.6188 NPC251735
Remote Similarity 0.6186 NPC293347
Remote Similarity 0.6184 NPC471563
Remote Similarity 0.618 NPC132308
Remote Similarity 0.6176 NPC139783
Remote Similarity 0.6176 NPC65312
Remote Similarity 0.6176 NPC124626
Remote Similarity 0.6169 NPC220961
Remote Similarity 0.6168 NPC219350
Remote Similarity 0.6168 NPC194699
Remote Similarity 0.6167 NPC307682
Remote Similarity 0.6162 NPC129578
Remote Similarity 0.6161 NPC316164
Remote Similarity 0.6158 NPC56635
Remote Similarity 0.6158 NPC257390
Remote Similarity 0.6158 NPC116007
Remote Similarity 0.6158 NPC302275
Remote Similarity 0.6154 NPC284183
Remote Similarity 0.6154 NPC4138
Remote Similarity 0.6154 NPC265335
Remote Similarity 0.6154 NPC121275
Remote Similarity 0.615 NPC45112
Remote Similarity 0.615 NPC263507
Remote Similarity 0.615 NPC134413
Remote Similarity 0.615 NPC271958
Remote Similarity 0.615 NPC470019
Remote Similarity 0.6146 NPC283207
Remote Similarity 0.6145 NPC473360
Remote Similarity 0.6143 NPC5374
Remote Similarity 0.6142 NPC241055
Remote Similarity 0.6142 NPC49315
Remote Similarity 0.6139 NPC298339

Drug Structure

External Identifiers

TTD   DIB012617
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   108167
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  619.29
ALogP  -0.5304
MLogP  4.87
XLogP  10.203
HDA  2
HBD  0
Rotatable Bonds  14
TPSA  29.54
RO5 Violation  1