Drug Information

Drug ID:  NPD6042
Drug Name:  Bedoradrine
Molecular Formula:  C24H32N2O5
Canonical SMILES:  OCCc1cc(ccc1O)[C@H](CN[C@H]1CCc2c(C1)cc(cc2)OCC(=O)N(C)C)O
Standard InCHI:  InChI=1S/C24H32N2O5/c1-26(2)24(30)15-31-21-7-4-16-3-6-20(12-19(16)13-21)25-14-23(29)17-5-8-22(28)18(11-17)9-10-27/h4-5,7-8,11,13,20,23,25,27-29H,3,6,9-10,12,14-15H2,1-2H3/t20-,23-/m0/s1
Standard InCHIKey:  OANCEOSLKSTLTA-REWPJTCUSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD6042

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 0.7977 NPC195392
Intermediate Similarity 0.7753 NPC66341
Intermediate Similarity 0.7753 NPC477020
Intermediate Similarity 0.7753 NPC192135
Intermediate Similarity 0.7714 NPC209377
Intermediate Similarity 0.7709 NPC329969
Intermediate Similarity 0.768 NPC220961
Intermediate Similarity 0.767 NPC223077
Intermediate Similarity 0.767 NPC193853
Intermediate Similarity 0.767 NPC56887
Intermediate Similarity 0.764 NPC26240
Intermediate Similarity 0.764 NPC477562
Intermediate Similarity 0.764 NPC69712
Intermediate Similarity 0.7634 NPC475754
Intermediate Similarity 0.763 NPC79328
Intermediate Similarity 0.7622 NPC283207
Intermediate Similarity 0.7607 NPC231163
Intermediate Similarity 0.7607 NPC318591
Intermediate Similarity 0.7572 NPC29647
Intermediate Similarity 0.7571 NPC476573
Intermediate Similarity 0.7571 NPC81247
Intermediate Similarity 0.7571 NPC35627
Intermediate Similarity 0.7571 NPC124657
Intermediate Similarity 0.7557 NPC1229
Intermediate Similarity 0.7554 NPC156576
Intermediate Similarity 0.7553 NPC256124
Intermediate Similarity 0.7541 NPC230276
Intermediate Similarity 0.7528 NPC12053
Intermediate Similarity 0.7528 NPC145832
Intermediate Similarity 0.7528 NPC474931
Intermediate Similarity 0.7528 NPC158376
Intermediate Similarity 0.7528 NPC205421
Intermediate Similarity 0.7528 NPC306555
Intermediate Similarity 0.7528 NPC81218
Intermediate Similarity 0.7528 NPC117188
Intermediate Similarity 0.7514 NPC3375
Intermediate Similarity 0.7514 NPC255607
Intermediate Similarity 0.75 NPC476575
Intermediate Similarity 0.75 NPC79402
Intermediate Similarity 0.75 NPC248642
Intermediate Similarity 0.75 NPC80759
Intermediate Similarity 0.7486 NPC221864
Intermediate Similarity 0.7486 NPC474507
Intermediate Similarity 0.7486 NPC119068
Intermediate Similarity 0.7486 NPC40496
Intermediate Similarity 0.7474 NPC66909
Intermediate Similarity 0.7459 NPC135772
Intermediate Similarity 0.7458 NPC324144
Intermediate Similarity 0.7446 NPC257269
Intermediate Similarity 0.7443 NPC119649
Intermediate Similarity 0.7443 NPC271388
Intermediate Similarity 0.7443 NPC230956
Intermediate Similarity 0.7443 NPC205255
Intermediate Similarity 0.7443 NPC235143
Intermediate Similarity 0.7433 NPC237579
Intermediate Similarity 0.7427 NPC207824
Intermediate Similarity 0.7427 NPC60538
Intermediate Similarity 0.7416 NPC78222
Intermediate Similarity 0.7416 NPC212794
Intermediate Similarity 0.7416 NPC13504
Intermediate Similarity 0.7416 NPC306843
Intermediate Similarity 0.7416 NPC96603
Intermediate Similarity 0.7416 NPC196447
Intermediate Similarity 0.7416 NPC253043
Intermediate Similarity 0.7416 NPC136508
Intermediate Similarity 0.7416 NPC477563
Intermediate Similarity 0.7409 NPC254045
Intermediate Similarity 0.7409 NPC151470
Intermediate Similarity 0.7409 NPC201055
Intermediate Similarity 0.7409 NPC64576
Intermediate Similarity 0.7407 NPC117717
Intermediate Similarity 0.7403 NPC108434
Intermediate Similarity 0.7403 NPC475215
Intermediate Similarity 0.7401 NPC469479
Intermediate Similarity 0.7398 NPC11708
Intermediate Similarity 0.7394 NPC82457
Intermediate Similarity 0.7394 NPC274661
Intermediate Similarity 0.7394 NPC175890
Intermediate Similarity 0.7394 NPC11296
Intermediate Similarity 0.7394 NPC48490
Intermediate Similarity 0.7391 NPC99179
Intermediate Similarity 0.7391 NPC126284
Intermediate Similarity 0.7391 NPC267408
Intermediate Similarity 0.7386 NPC7393
Intermediate Similarity 0.7377 NPC241704
Intermediate Similarity 0.7377 NPC476577
Intermediate Similarity 0.7377 NPC173416
Intermediate Similarity 0.7377 NPC148709
Intermediate Similarity 0.7371 NPC203784
Intermediate Similarity 0.7371 NPC126519
Intermediate Similarity 0.7371 NPC323443
Intermediate Similarity 0.7371 NPC180756
Intermediate Similarity 0.7371 NPC170503
Intermediate Similarity 0.7356 NPC477564
Intermediate Similarity 0.7356 NPC2295
Intermediate Similarity 0.7354 NPC60295
Intermediate Similarity 0.7354 NPC191132
Intermediate Similarity 0.7351 NPC476574
Intermediate Similarity 0.7351 NPC312918
Intermediate Similarity 0.7351 NPC477561
Intermediate Similarity 0.7351 NPC305847
Intermediate Similarity 0.7351 NPC155442
Intermediate Similarity 0.7348 NPC109925
Intermediate Similarity 0.7345 NPC166014
Intermediate Similarity 0.7345 NPC226428
Intermediate Similarity 0.7345 NPC27410
Intermediate Similarity 0.7341 NPC76213
Intermediate Similarity 0.7341 NPC277669
Intermediate Similarity 0.7333 NPC150879
Intermediate Similarity 0.733 NPC476572
Intermediate Similarity 0.7326 NPC95426
Intermediate Similarity 0.7326 NPC302245
Intermediate Similarity 0.7326 NPC16357
Intermediate Similarity 0.7322 NPC477558
Intermediate Similarity 0.7318 NPC134858
Intermediate Similarity 0.7312 NPC302449
Intermediate Similarity 0.7297 NPC32154
Intermediate Similarity 0.7287 NPC139783
Intermediate Similarity 0.7287 NPC57036
Intermediate Similarity 0.7287 NPC65312
Intermediate Similarity 0.7273 NPC160931
Intermediate Similarity 0.7273 NPC37205
Intermediate Similarity 0.7268 NPC2314
Intermediate Similarity 0.7263 NPC124433
Intermediate Similarity 0.7263 NPC233650
Intermediate Similarity 0.7263 NPC475393
Intermediate Similarity 0.7263 NPC293871
Intermediate Similarity 0.7262 NPC204546
Intermediate Similarity 0.7262 NPC470925
Intermediate Similarity 0.7258 NPC115906
Intermediate Similarity 0.7253 NPC152212
Intermediate Similarity 0.7251 NPC245974
Intermediate Similarity 0.7249 NPC275680
Intermediate Similarity 0.7249 NPC22115
Intermediate Similarity 0.7243 NPC114364
Intermediate Similarity 0.7243 NPC320223
Intermediate Similarity 0.7238 NPC252960
Intermediate Similarity 0.7238 NPC204947
Intermediate Similarity 0.7238 NPC210140
Intermediate Similarity 0.7225 NPC478093
Intermediate Similarity 0.7225 NPC476565
Intermediate Similarity 0.7222 NPC169743
Intermediate Similarity 0.7222 NPC4138
Intermediate Similarity 0.7222 NPC121275
Intermediate Similarity 0.7222 NPC469505
Intermediate Similarity 0.7222 NPC284183
Intermediate Similarity 0.7219 NPC138083
Intermediate Similarity 0.7219 NPC116284
Intermediate Similarity 0.7219 NPC275132
Intermediate Similarity 0.7216 NPC123323
Intermediate Similarity 0.7216 NPC99659
Intermediate Similarity 0.7216 NPC325871
Intermediate Similarity 0.7213 NPC239775
Intermediate Similarity 0.7211 NPC206900
Intermediate Similarity 0.7209 NPC476151
Intermediate Similarity 0.7204 NPC243454
Intermediate Similarity 0.7204 NPC475479
Intermediate Similarity 0.72 NPC114124
Intermediate Similarity 0.7198 NPC204908
Intermediate Similarity 0.7198 NPC83198
Intermediate Similarity 0.7196 NPC214116
Intermediate Similarity 0.7193 NPC185838
Intermediate Similarity 0.7191 NPC59028
Intermediate Similarity 0.7191 NPC22014
Intermediate Similarity 0.7191 NPC92191
Intermediate Similarity 0.7189 NPC32064
Intermediate Similarity 0.7188 NPC471563
Intermediate Similarity 0.7188 NPC478092
Intermediate Similarity 0.7188 NPC473589
Intermediate Similarity 0.7188 NPC478091
Intermediate Similarity 0.7188 NPC30182
Intermediate Similarity 0.7182 NPC256012
Intermediate Similarity 0.7182 NPC250846
Intermediate Similarity 0.7182 NPC53146
Intermediate Similarity 0.7182 NPC286790
Intermediate Similarity 0.7182 NPC188120
Intermediate Similarity 0.7182 NPC317272
Intermediate Similarity 0.7182 NPC240841
Intermediate Similarity 0.7182 NPC268503
Intermediate Similarity 0.7182 NPC42549
Intermediate Similarity 0.7181 NPC276120
Intermediate Similarity 0.7174 NPC190783
Intermediate Similarity 0.7174 NPC232386
Intermediate Similarity 0.7174 NPC152680
Intermediate Similarity 0.7173 NPC196231
Intermediate Similarity 0.7173 NPC223236
Intermediate Similarity 0.7173 NPC259350
Intermediate Similarity 0.7168 NPC476571
Intermediate Similarity 0.7168 NPC135538
Intermediate Similarity 0.7168 NPC428
Intermediate Similarity 0.7168 NPC246587
Intermediate Similarity 0.7168 NPC24233
Intermediate Similarity 0.7168 NPC147390
Intermediate Similarity 0.7167 NPC218614
Intermediate Similarity 0.7166 NPC239584
Intermediate Similarity 0.7166 NPC286119
Intermediate Similarity 0.7165 NPC50548
Intermediate Similarity 0.7165 NPC293624
Intermediate Similarity 0.7159 NPC475557
Intermediate Similarity 0.7158 NPC118274

Drug Structure

External Identifiers

TTD   DNCL002036
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   44151977
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  428.23
ALogP  -2.5726
MLogP  3.33
XLogP  1.748
HDA  5
HBD  4
Rotatable Bonds  15
TPSA  102.26
RO5 Violation  0