Drug Information

Drug ID:  NPD1769
Drug Name:  Dabelotine
Molecular Formula:  C15H22N2O2
Canonical SMILES:  CN1CCCc2c1c(OC[C@@H]1CNCCO1)ccc2
Standard InCHI:  InChI=1S/C15H22N2O2/c1-17-8-3-5-12-4-2-6-14(15(12)17)19-11-13-10-16-7-9-18-13/h2,4,6,13,16H,3,5,7-11H2,1H3/t13-/m0/s1
Standard InCHIKey:  VXQWMLATWQSCBE-ZDUSSCGKSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1769

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 0.753 NPC301163
Intermediate Similarity 0.7318 NPC262725
Intermediate Similarity 0.7303 NPC136112
Intermediate Similarity 0.7303 NPC141739
Intermediate Similarity 0.7303 NPC320242
Intermediate Similarity 0.7288 NPC197335
Intermediate Similarity 0.7285 NPC217277
Intermediate Similarity 0.7251 NPC24954
Intermediate Similarity 0.7247 NPC98197
Intermediate Similarity 0.7247 NPC314659
Intermediate Similarity 0.7233 NPC231163
Intermediate Similarity 0.7233 NPC253429
Intermediate Similarity 0.7233 NPC318591
Intermediate Similarity 0.7232 NPC70092
Intermediate Similarity 0.7209 NPC475393
Intermediate Similarity 0.7197 NPC160692
Intermediate Similarity 0.7159 NPC473432
Intermediate Similarity 0.7134 NPC307123
Intermediate Similarity 0.7134 NPC97870
Intermediate Similarity 0.7134 NPC247018
Intermediate Similarity 0.7127 NPC87391
Intermediate Similarity 0.712 NPC195787
Intermediate Similarity 0.712 NPC246140
Intermediate Similarity 0.7093 NPC118511
Intermediate Similarity 0.7059 NPC187022
Intermediate Similarity 0.7059 NPC80129
Intermediate Similarity 0.7052 NPC70172
Intermediate Similarity 0.7049 NPC217294
Intermediate Similarity 0.7043 NPC230313
Intermediate Similarity 0.7035 NPC85651
Intermediate Similarity 0.703 NPC130926
Intermediate Similarity 0.7022 NPC285941
Intermediate Similarity 0.7019 NPC476475
Intermediate Similarity 0.7006 NPC160193
Intermediate Similarity 0.7 NPC472163
Intermediate Similarity 0.7 NPC315257
Remote Similarity 0.6994 NPC204546
Remote Similarity 0.6993 NPC298486
Remote Similarity 0.6984 NPC212163
Remote Similarity 0.6983 NPC287152
Remote Similarity 0.6968 NPC161804
Remote Similarity 0.6968 NPC272706
Remote Similarity 0.6964 NPC60538
Remote Similarity 0.6964 NPC207824
Remote Similarity 0.6948 NPC328267
Remote Similarity 0.6946 NPC16107
Remote Similarity 0.6946 NPC51957
Remote Similarity 0.6946 NPC210437
Remote Similarity 0.6946 NPC476144
Remote Similarity 0.6946 NPC106295
Remote Similarity 0.6944 NPC287588
Remote Similarity 0.6936 NPC257763
Remote Similarity 0.6933 NPC314682
Remote Similarity 0.6923 NPC179704
Remote Similarity 0.6919 NPC25084
Remote Similarity 0.6919 NPC247639
Remote Similarity 0.6914 NPC127362
Remote Similarity 0.6911 NPC295676
Remote Similarity 0.6909 NPC476567
Remote Similarity 0.6909 NPC128019
Remote Similarity 0.6909 NPC136860
Remote Similarity 0.6907 NPC478075
Remote Similarity 0.6906 NPC116096
Remote Similarity 0.6905 NPC7467
Remote Similarity 0.6901 NPC477564
Remote Similarity 0.6901 NPC2295
Remote Similarity 0.6898 NPC78284
Remote Similarity 0.6893 NPC471604
Remote Similarity 0.6892 NPC26524
Remote Similarity 0.689 NPC474915
Remote Similarity 0.689 NPC188163
Remote Similarity 0.689 NPC328750
Remote Similarity 0.689 NPC213206
Remote Similarity 0.6885 NPC473007
Remote Similarity 0.6882 NPC277669
Remote Similarity 0.6882 NPC76213
Remote Similarity 0.6879 NPC93653
Remote Similarity 0.6879 NPC172403
Remote Similarity 0.6878 NPC314948
Remote Similarity 0.6872 NPC108434
Remote Similarity 0.6872 NPC475215
Remote Similarity 0.6868 NPC243454
Remote Similarity 0.6868 NPC475479
Remote Similarity 0.6867 NPC294249
Remote Similarity 0.6865 NPC477186
Remote Similarity 0.6849 NPC24777
Remote Similarity 0.6845 NPC144863
Remote Similarity 0.6842 NPC112937
Remote Similarity 0.6839 NPC315498
Remote Similarity 0.6839 NPC230942
Remote Similarity 0.6837 NPC477160
Remote Similarity 0.6835 NPC471321
Remote Similarity 0.6835 NPC471306
Remote Similarity 0.6831 NPC239584
Remote Similarity 0.6824 NPC13397
Remote Similarity 0.6824 NPC274026
Remote Similarity 0.6821 NPC170503
Remote Similarity 0.6821 NPC126519
Remote Similarity 0.6821 NPC160931
Remote Similarity 0.6821 NPC37205
Remote Similarity 0.6821 NPC203784
Remote Similarity 0.6813 NPC190461
Remote Similarity 0.6811 NPC21425
Remote Similarity 0.6809 NPC302001
Remote Similarity 0.6804 NPC156728
Remote Similarity 0.6804 NPC244606
Remote Similarity 0.6791 NPC470483
Remote Similarity 0.6789 NPC472191
Remote Similarity 0.6789 NPC478049
Remote Similarity 0.6788 NPC476462
Remote Similarity 0.6786 NPC329567
Remote Similarity 0.6786 NPC330683
Remote Similarity 0.6784 NPC162530
Remote Similarity 0.678 NPC121275
Remote Similarity 0.678 NPC4138
Remote Similarity 0.678 NPC284183
Remote Similarity 0.678 NPC33507
Remote Similarity 0.6776 NPC267408
Remote Similarity 0.6772 NPC243626
Remote Similarity 0.6771 NPC138830
Remote Similarity 0.6765 NPC92541
Remote Similarity 0.6758 NPC166169
Remote Similarity 0.6757 NPC33902
Remote Similarity 0.6757 NPC21890
Remote Similarity 0.6757 NPC276674
Remote Similarity 0.6755 NPC473004
Remote Similarity 0.6754 NPC100863
Remote Similarity 0.6752 NPC250476
Remote Similarity 0.6749 NPC476069
Remote Similarity 0.6746 NPC476151
Remote Similarity 0.6744 NPC82285
Remote Similarity 0.6744 NPC148898
Remote Similarity 0.6744 NPC133011
Remote Similarity 0.6743 NPC92191
Remote Similarity 0.6743 NPC59028
Remote Similarity 0.6738 NPC473008
Remote Similarity 0.6731 NPC223242
Remote Similarity 0.6726 NPC110337
Remote Similarity 0.6726 NPC185838
Remote Similarity 0.6722 NPC312872
Remote Similarity 0.6721 NPC474798
Remote Similarity 0.672 NPC470485
Remote Similarity 0.6718 NPC470484
Remote Similarity 0.6718 NPC473422
Remote Similarity 0.6711 NPC120075
Remote Similarity 0.671 NPC211992
Remote Similarity 0.6708 NPC118419
Remote Similarity 0.6707 NPC260601
Remote Similarity 0.6703 NPC249405
Remote Similarity 0.6703 NPC42591
Remote Similarity 0.6701 NPC1464
Remote Similarity 0.67 NPC471080
Remote Similarity 0.67 NPC469592
Remote Similarity 0.6687 NPC231382
Remote Similarity 0.6687 NPC470925
Remote Similarity 0.6686 NPC26872
Remote Similarity 0.6686 NPC476579
Remote Similarity 0.6685 NPC169743
Remote Similarity 0.6684 NPC329793
Remote Similarity 0.6683 NPC195636
Remote Similarity 0.6667 NPC278799
Remote Similarity 0.6667 NPC276588
Remote Similarity 0.6667 NPC207757
Remote Similarity 0.6667 NPC54379
Remote Similarity 0.6667 NPC110416
Remote Similarity 0.6667 NPC204828
Remote Similarity 0.6667 NPC283810
Remote Similarity 0.6667 NPC127674
Remote Similarity 0.6667 NPC189266
Remote Similarity 0.6667 NPC249797
Remote Similarity 0.6667 NPC469817
Remote Similarity 0.6667 NPC475133
Remote Similarity 0.6667 NPC184026
Remote Similarity 0.6667 NPC477565
Remote Similarity 0.6667 NPC73280
Remote Similarity 0.6667 NPC93593
Remote Similarity 0.6667 NPC138487
Remote Similarity 0.6667 NPC193949
Remote Similarity 0.6667 NPC103379
Remote Similarity 0.6667 NPC216459
Remote Similarity 0.6667 NPC2413
Remote Similarity 0.6667 NPC78733
Remote Similarity 0.6667 NPC295691
Remote Similarity 0.6667 NPC5238
Remote Similarity 0.6667 NPC172765
Remote Similarity 0.6667 NPC139373
Remote Similarity 0.6667 NPC39701
Remote Similarity 0.6667 NPC41178
Remote Similarity 0.6667 NPC85613
Remote Similarity 0.665 NPC26679
Remote Similarity 0.6649 NPC473569
Remote Similarity 0.6649 NPC474059
Remote Similarity 0.6649 NPC474904
Remote Similarity 0.6648 NPC268503
Remote Similarity 0.6648 NPC256012
Remote Similarity 0.6648 NPC42549
Remote Similarity 0.6648 NPC127082
Remote Similarity 0.6648 NPC317272
Remote Similarity 0.6648 NPC240841
Remote Similarity 0.6648 NPC250846

Drug Structure

External Identifiers

TTD   DIB011120
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  262.17
ALogP  -0.8311
MLogP  2.67
XLogP  1.397
HDA  3
HBD  1
Rotatable Bonds  4
TPSA  33.73
RO5 Violation  0