Drug Information

Drug ID:  NPD5566
Drug Name:  
Molecular Formula:  C23H26ClN3O5S
Canonical SMILES:  Clc1cc2OCCOc2c(c1)N1CCN(CC1)CCCCN1C(=O)c2c(S1(=O)=O)cccc2
Standard InCHI:  InChI=1S/C23H26ClN3O5S/c24-17-15-19(22-20(16-17)31-13-14-32-22)26-11-9-25(10-12-26)7-3-4-8-27-23(28)18-5-1-2-6-21(18)33(27,29)30/h1-2,5-6,15-16H,3-4,7-14H2
Standard InCHIKey:  LYXKFNHUJJDTIA-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD5566

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
Remote Similarity 0.681 NPC73280
Remote Similarity 0.6696 NPC268077
Remote Similarity 0.6652 NPC207971
Remote Similarity 0.6623 NPC473422
Remote Similarity 0.6622 NPC5374
Remote Similarity 0.6583 NPC26928
Remote Similarity 0.6578 NPC71124
Remote Similarity 0.6556 NPC248903
Remote Similarity 0.6555 NPC99724
Remote Similarity 0.6527 NPC148124
Remote Similarity 0.6526 NPC471648
Remote Similarity 0.6502 NPC473004
Remote Similarity 0.6496 NPC470481
Remote Similarity 0.6496 NPC470482
Remote Similarity 0.6473 NPC254957
Remote Similarity 0.6456 NPC313327
Remote Similarity 0.6453 NPC471532
Remote Similarity 0.6438 NPC314659
Remote Similarity 0.6435 NPC41216
Remote Similarity 0.6429 NPC195120
Remote Similarity 0.6429 NPC87560
Remote Similarity 0.6426 NPC159815
Remote Similarity 0.6415 NPC299582
Remote Similarity 0.6398 NPC268223
Remote Similarity 0.6393 NPC197335
Remote Similarity 0.6376 NPC287152
Remote Similarity 0.6364 NPC473460
Remote Similarity 0.636 NPC100863
Remote Similarity 0.636 NPC112937
Remote Similarity 0.6356 NPC10732
Remote Similarity 0.6349 NPC329830
Remote Similarity 0.6347 NPC5167
Remote Similarity 0.6316 NPC161804
Remote Similarity 0.6314 NPC82541
Remote Similarity 0.6311 NPC476436
Remote Similarity 0.6307 NPC157983
Remote Similarity 0.6307 NPC118154
Remote Similarity 0.6306 NPC473007
Remote Similarity 0.6304 NPC127178
Remote Similarity 0.6304 NPC67904
Remote Similarity 0.63 NPC230313
Remote Similarity 0.6292 NPC134702
Remote Similarity 0.6286 NPC13249
Remote Similarity 0.6281 NPC46259
Remote Similarity 0.6278 NPC116007
Remote Similarity 0.6276 NPC471531
Remote Similarity 0.6273 NPC85613
Remote Similarity 0.6267 NPC473008
Remote Similarity 0.6267 NPC473569
Remote Similarity 0.6266 NPC163829
Remote Similarity 0.6265 NPC476220
Remote Similarity 0.6265 NPC160113
Remote Similarity 0.6255 NPC250960
Remote Similarity 0.6255 NPC71539
Remote Similarity 0.6245 NPC266994
Remote Similarity 0.624 NPC10653
Remote Similarity 0.624 NPC154922
Remote Similarity 0.624 NPC318525
Remote Similarity 0.6234 NPC148391
Remote Similarity 0.6229 NPC471561
Remote Similarity 0.6226 NPC301163
Remote Similarity 0.6224 NPC182853
Remote Similarity 0.6218 NPC116178
Remote Similarity 0.6217 NPC234933
Remote Similarity 0.6214 NPC118189
Remote Similarity 0.6213 NPC308943
Remote Similarity 0.6205 NPC262725
Remote Similarity 0.6205 NPC83511
Remote Similarity 0.6204 NPC122886
Remote Similarity 0.6201 NPC477258
Remote Similarity 0.6199 NPC222524
Remote Similarity 0.6199 NPC166169
Remote Similarity 0.6195 NPC45389
Remote Similarity 0.6194 NPC74216
Remote Similarity 0.6192 NPC114468
Remote Similarity 0.6192 NPC321166
Remote Similarity 0.6192 NPC217903
Remote Similarity 0.6192 NPC473006
Remote Similarity 0.6192 NPC30749
Remote Similarity 0.6185 NPC476429
Remote Similarity 0.618 NPC473005
Remote Similarity 0.6173 NPC476069
Remote Similarity 0.6171 NPC270301
Remote Similarity 0.6167 NPC55470
Remote Similarity 0.6167 NPC2905
Remote Similarity 0.6166 NPC476258
Remote Similarity 0.6166 NPC304837
Remote Similarity 0.616 NPC475133
Remote Similarity 0.616 NPC477160
Remote Similarity 0.6157 NPC198401
Remote Similarity 0.615 NPC477259
Remote Similarity 0.615 NPC169387
Remote Similarity 0.615 NPC471650
Remote Similarity 0.6148 NPC7560
Remote Similarity 0.6148 NPC76478
Remote Similarity 0.6144 NPC198160
Remote Similarity 0.6138 NPC231924
Remote Similarity 0.6136 NPC473432
Remote Similarity 0.6133 NPC87391
Remote Similarity 0.6118 NPC100573
Remote Similarity 0.6118 NPC207873
Remote Similarity 0.6118 NPC329567
Remote Similarity 0.6118 NPC330683
Remote Similarity 0.6118 NPC113455
Remote Similarity 0.6116 NPC195636
Remote Similarity 0.6102 NPC158551
Remote Similarity 0.6099 NPC288305
Remote Similarity 0.6096 NPC329631
Remote Similarity 0.6094 NPC138830
Remote Similarity 0.6091 NPC77777
Remote Similarity 0.6087 NPC243626
Remote Similarity 0.6083 NPC305542
Remote Similarity 0.6079 NPC477186
Remote Similarity 0.6076 NPC478075
Remote Similarity 0.6059 NPC475147
Remote Similarity 0.6054 NPC283810
Remote Similarity 0.6053 NPC174629
Remote Similarity 0.6049 NPC126556
Remote Similarity 0.6047 NPC120239
Remote Similarity 0.6044 NPC302235
Remote Similarity 0.6043 NPC471825
Remote Similarity 0.6043 NPC15987
Remote Similarity 0.6042 NPC295479
Remote Similarity 0.6042 NPC220241
Remote Similarity 0.6041 NPC128115
Remote Similarity 0.604 NPC470821
Remote Similarity 0.6035 NPC21425
Remote Similarity 0.6034 NPC477161
Remote Similarity 0.6034 NPC472191
Remote Similarity 0.6026 NPC1820
Remote Similarity 0.6024 NPC470480
Remote Similarity 0.6017 NPC264176
Remote Similarity 0.6008 NPC212123
Remote Similarity 0.6008 NPC16249
Remote Similarity 0.6 NPC471762
Remote Similarity 0.6 NPC66777
Remote Similarity 0.6 NPC475609
Remote Similarity 0.6 NPC204970
Remote Similarity 0.5992 NPC124300
Remote Similarity 0.599 NPC266425
Remote Similarity 0.5984 NPC291173
Remote Similarity 0.5984 NPC285254
Remote Similarity 0.5983 NPC241263
Remote Similarity 0.5983 NPC208890
Remote Similarity 0.5982 NPC471651
Remote Similarity 0.5981 NPC471649
Remote Similarity 0.5972 NPC93653
Remote Similarity 0.5969 NPC291609
Remote Similarity 0.5968 NPC172222
Remote Similarity 0.5967 NPC189661
Remote Similarity 0.5966 NPC24228
Remote Similarity 0.595 NPC127996
Remote Similarity 0.5947 NPC102760
Remote Similarity 0.5947 NPC303374
Remote Similarity 0.5945 NPC34770
Remote Similarity 0.5944 NPC115588
Remote Similarity 0.5944 NPC19175
Remote Similarity 0.5941 NPC222561
Remote Similarity 0.594 NPC23080
Remote Similarity 0.594 NPC193906
Remote Similarity 0.5936 NPC471652
Remote Similarity 0.5935 NPC288110
Remote Similarity 0.5935 NPC203424
Remote Similarity 0.5935 NPC206372
Remote Similarity 0.5934 NPC269449
Remote Similarity 0.5931 NPC206109
Remote Similarity 0.5931 NPC114039
Remote Similarity 0.593 NPC166712
Remote Similarity 0.5928 NPC471604
Remote Similarity 0.5924 NPC14339
Remote Similarity 0.5923 NPC310618
Remote Similarity 0.5917 NPC90185
Remote Similarity 0.5911 NPC70092
Remote Similarity 0.5907 NPC470708
Remote Similarity 0.59 NPC195787
Remote Similarity 0.59 NPC246140
Remote Similarity 0.5898 NPC184680
Remote Similarity 0.5896 NPC257851
Remote Similarity 0.5893 NPC329992
Remote Similarity 0.589 NPC24954
Remote Similarity 0.5889 NPC313627
Remote Similarity 0.5888 NPC119669
Remote Similarity 0.5887 NPC22476
Remote Similarity 0.5885 NPC119722
Remote Similarity 0.5882 NPC474858
Remote Similarity 0.5882 NPC206941
Remote Similarity 0.5878 NPC148183
Remote Similarity 0.5878 NPC152768
Remote Similarity 0.5875 NPC470785
Remote Similarity 0.5874 NPC164608
Remote Similarity 0.5873 NPC194740
Remote Similarity 0.587 NPC222046
Remote Similarity 0.5869 NPC477395
Remote Similarity 0.5862 NPC58209
Remote Similarity 0.5859 NPC27887
Remote Similarity 0.5854 NPC305984
Remote Similarity 0.5853 NPC41501
Remote Similarity 0.5853 NPC471614
Remote Similarity 0.5853 NPC49583
Remote Similarity 0.5852 NPC149571

Drug Structure

External Identifiers

TTD   DNC000578
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   9848499
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  491.13
ALogP  -1.0807
MLogP  2.89
XLogP  2.368
HDA  6
HBD  0
Rotatable Bonds  7
TPSA  87.77
RO5 Violation  0