Drug Information

Drug ID:  NPD6705
Drug Name:  TRO-40303
Molecular Formula:  C26H47NO2
Canonical SMILES:  OCCC[C@@]1(C)/C(=N/O)/CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CC[C@@H]1[C@@H](CCCC(C)C)C)C
Standard InCHI:  InChI=1S/C26H47NO2/c1-18(2)8-6-9-19(3)21-11-12-22-20-10-13-24(27-29)26(5,15-7-17-28)23(20)14-16-25(21,22)4/h18-23,28-29H,6-17H2,1-5H3/b27-24+/t19-,20+,21-,22+,23+,25-,26-/m1/s1
Standard InCHIKey:  OBKBVSFXEIFOMS-YVABUZGXSA-N
Max Developmental Stage:  Phase 1
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD6705

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 0.8 NPC476735
Intermediate Similarity 0.7692 NPC192456
Intermediate Similarity 0.7536 NPC114891
Intermediate Similarity 0.7391 NPC71460
Intermediate Similarity 0.7391 NPC218585
Intermediate Similarity 0.7391 NPC148174
Intermediate Similarity 0.7324 NPC475943
Intermediate Similarity 0.7324 NPC243469
Intermediate Similarity 0.7324 NPC190827
Intermediate Similarity 0.7324 NPC472946
Intermediate Similarity 0.7284 NPC323180
Intermediate Similarity 0.7222 NPC142712
Intermediate Similarity 0.7195 NPC175419
Intermediate Similarity 0.7183 NPC167995
Intermediate Similarity 0.7183 NPC281540
Intermediate Similarity 0.7183 NPC118937
Intermediate Similarity 0.7183 NPC159654
Intermediate Similarity 0.7183 NPC69149
Intermediate Similarity 0.7123 NPC48079
Intermediate Similarity 0.7123 NPC473230
Intermediate Similarity 0.7123 NPC475884
Intermediate Similarity 0.7123 NPC63190
Intermediate Similarity 0.7083 NPC473276
Intermediate Similarity 0.7083 NPC474380
Intermediate Similarity 0.7083 NPC41577
Intermediate Similarity 0.7073 NPC246956
Intermediate Similarity 0.7059 NPC135438
Intermediate Similarity 0.7042 NPC236099
Intermediate Similarity 0.7042 NPC249078
Intermediate Similarity 0.7042 NPC209686
Intermediate Similarity 0.7027 NPC472741
Intermediate Similarity 0.7024 NPC321340
Intermediate Similarity 0.7024 NPC119633
Intermediate Similarity 0.7024 NPC171698
Intermediate Similarity 0.7024 NPC270957
Remote Similarity 0.6986 NPC44122
Remote Similarity 0.6957 NPC162685
Remote Similarity 0.6941 NPC320478
Remote Similarity 0.6933 NPC254037
Remote Similarity 0.6933 NPC299948
Remote Similarity 0.6933 NPC470830
Remote Similarity 0.6933 NPC107919
Remote Similarity 0.6933 NPC252032
Remote Similarity 0.6933 NPC319671
Remote Similarity 0.6933 NPC129829
Remote Similarity 0.6933 NPC99264
Remote Similarity 0.6933 NPC469941
Remote Similarity 0.6933 NPC477820
Remote Similarity 0.6933 NPC66407
Remote Similarity 0.6933 NPC476734
Remote Similarity 0.6933 NPC241085
Remote Similarity 0.686 NPC283751
Remote Similarity 0.6857 NPC95958
Remote Similarity 0.6849 NPC476737
Remote Similarity 0.6849 NPC27243
Remote Similarity 0.6842 NPC282454
Remote Similarity 0.6842 NPC192192
Remote Similarity 0.6842 NPC232925
Remote Similarity 0.6842 NPC63588
Remote Similarity 0.6842 NPC477929
Remote Similarity 0.6842 NPC251201
Remote Similarity 0.6842 NPC231945
Remote Similarity 0.6829 NPC109533
Remote Similarity 0.6824 NPC323958
Remote Similarity 0.6812 NPC236588
Remote Similarity 0.68 NPC160209
Remote Similarity 0.68 NPC474756
Remote Similarity 0.6753 NPC195530
Remote Similarity 0.6753 NPC187471
Remote Similarity 0.6753 NPC320549
Remote Similarity 0.6753 NPC157777
Remote Similarity 0.6753 NPC478103
Remote Similarity 0.6753 NPC473279
Remote Similarity 0.6753 NPC151018
Remote Similarity 0.6753 NPC470071
Remote Similarity 0.6753 NPC1340
Remote Similarity 0.6753 NPC100586
Remote Similarity 0.6753 NPC58057
Remote Similarity 0.6753 NPC127094
Remote Similarity 0.6753 NPC109457
Remote Similarity 0.6753 NPC131506
Remote Similarity 0.6753 NPC252182
Remote Similarity 0.6753 NPC157422
Remote Similarity 0.6753 NPC156277
Remote Similarity 0.6705 NPC133995
Remote Similarity 0.6705 NPC247891
Remote Similarity 0.6705 NPC159390
Remote Similarity 0.6667 NPC470610
Remote Similarity 0.6667 NPC185547
Remote Similarity 0.6667 NPC3025
Remote Similarity 0.6667 NPC280710
Remote Similarity 0.6667 NPC472341
Remote Similarity 0.6667 NPC473238
Remote Similarity 0.6667 NPC232112
Remote Similarity 0.6667 NPC95804
Remote Similarity 0.6667 NPC310766
Remote Similarity 0.6667 NPC317363
Remote Similarity 0.6667 NPC243985
Remote Similarity 0.6667 NPC153719
Remote Similarity 0.663 NPC240650
Remote Similarity 0.6623 NPC477850
Remote Similarity 0.6582 NPC280026
Remote Similarity 0.6582 NPC48795
Remote Similarity 0.6582 NPC228994
Remote Similarity 0.6582 NPC478130
Remote Similarity 0.6582 NPC192501
Remote Similarity 0.6582 NPC167702
Remote Similarity 0.6582 NPC477508
Remote Similarity 0.6582 NPC477930
Remote Similarity 0.6582 NPC254340
Remote Similarity 0.6582 NPC472945
Remote Similarity 0.6582 NPC472944
Remote Similarity 0.6582 NPC304499
Remote Similarity 0.6582 NPC472854
Remote Similarity 0.6582 NPC10476
Remote Similarity 0.6538 NPC469940
Remote Similarity 0.6538 NPC111234
Remote Similarity 0.6538 NPC473267
Remote Similarity 0.6538 NPC8004
Remote Similarity 0.6538 NPC127283
Remote Similarity 0.6533 NPC42060
Remote Similarity 0.65 NPC185536
Remote Similarity 0.65 NPC270306
Remote Similarity 0.65 NPC231256
Remote Similarity 0.65 NPC230704
Remote Similarity 0.65 NPC178383
Remote Similarity 0.65 NPC70982
Remote Similarity 0.65 NPC231680
Remote Similarity 0.65 NPC104387
Remote Similarity 0.65 NPC174964
Remote Similarity 0.65 NPC3403
Remote Similarity 0.65 NPC158208
Remote Similarity 0.65 NPC21220
Remote Similarity 0.65 NPC27349
Remote Similarity 0.65 NPC24014
Remote Similarity 0.65 NPC243027
Remote Similarity 0.65 NPC91387
Remote Similarity 0.65 NPC212733
Remote Similarity 0.65 NPC97534
Remote Similarity 0.65 NPC317242
Remote Similarity 0.65 NPC195155
Remote Similarity 0.65 NPC103822
Remote Similarity 0.65 NPC125767
Remote Similarity 0.65 NPC240235
Remote Similarity 0.65 NPC212879
Remote Similarity 0.65 NPC273366
Remote Similarity 0.65 NPC196136
Remote Similarity 0.6494 NPC213178
Remote Similarity 0.6494 NPC321732
Remote Similarity 0.6494 NPC131892
Remote Similarity 0.6494 NPC327728
Remote Similarity 0.6494 NPC64466
Remote Similarity 0.6494 NPC324607
Remote Similarity 0.6494 NPC6120
Remote Similarity 0.6456 NPC474140
Remote Similarity 0.6456 NPC195489
Remote Similarity 0.6456 NPC472506
Remote Similarity 0.6438 NPC147524
Remote Similarity 0.642 NPC78067
Remote Similarity 0.642 NPC472487
Remote Similarity 0.642 NPC321381
Remote Similarity 0.642 NPC14112
Remote Similarity 0.642 NPC475742
Remote Similarity 0.642 NPC278091
Remote Similarity 0.642 NPC321016
Remote Similarity 0.642 NPC91573
Remote Similarity 0.642 NPC477602
Remote Similarity 0.642 NPC472486
Remote Similarity 0.642 NPC470145
Remote Similarity 0.642 NPC477601
Remote Similarity 0.642 NPC5767
Remote Similarity 0.642 NPC86305
Remote Similarity 0.642 NPC163597
Remote Similarity 0.642 NPC93662
Remote Similarity 0.642 NPC477932
Remote Similarity 0.642 NPC473916
Remote Similarity 0.642 NPC107059
Remote Similarity 0.642 NPC477933
Remote Similarity 0.642 NPC4209
Remote Similarity 0.641 NPC476731
Remote Similarity 0.641 NPC45296
Remote Similarity 0.64 NPC260116
Remote Similarity 0.64 NPC477603
Remote Similarity 0.64 NPC80463
Remote Similarity 0.6377 NPC32222
Remote Similarity 0.6377 NPC202146
Remote Similarity 0.6375 NPC192638
Remote Similarity 0.6375 NPC5046
Remote Similarity 0.6375 NPC62657
Remote Similarity 0.6375 NPC476736
Remote Similarity 0.6375 NPC25511
Remote Similarity 0.6375 NPC196358
Remote Similarity 0.6375 NPC308440
Remote Similarity 0.6375 NPC145552
Remote Similarity 0.6375 NPC472503
Remote Similarity 0.6375 NPC49168
Remote Similarity 0.6375 NPC475458
Remote Similarity 0.6375 NPC254509
Remote Similarity 0.6364 NPC473225
Remote Similarity 0.6351 NPC292419

Drug Structure

External Identifiers

TTD   DIB009042
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  405.36
ALogP  1.2883
MLogP  3.99
XLogP  9.275
HDA  1
HBD  2
Rotatable Bonds  15
TPSA  52.82
RO5 Violation  1