Drug Information

Drug ID:  NPD2845
Drug Name:  Aplindore
Molecular Formula:  C18H18N2O3
Canonical SMILES:  OC1=Nc2c(C1)c1O[C@@H](CNCc3ccccc3)COc1cc2
Standard InCHI:  InChI=1S/C18H18N2O3/c21-17-8-14-15(20-17)6-7-16-18(14)23-13(11-22-16)10-19-9-12-4-2-1-3-5-12/h1-7,13,19H,8-11H2,(H,20,21)/t13-/m0/s1
Standard InCHIKey:  DYJIKHYBKVODAC-ZDUSSCGKSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD2845

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 0.7755 NPC473460
Intermediate Similarity 0.7488 NPC108826
Intermediate Similarity 0.7475 NPC168250
Intermediate Similarity 0.7449 NPC272706
Intermediate Similarity 0.7405 NPC310894
Intermediate Similarity 0.738 NPC168153
Intermediate Similarity 0.7363 NPC473422
Intermediate Similarity 0.7354 NPC265383
Intermediate Similarity 0.7316 NPC260118
Intermediate Similarity 0.7308 NPC235628
Intermediate Similarity 0.7304 NPC471561
Intermediate Similarity 0.7288 NPC277857
Intermediate Similarity 0.7288 NPC115144
Intermediate Similarity 0.7277 NPC215747
Intermediate Similarity 0.7277 NPC192939
Intermediate Similarity 0.7268 NPC59028
Intermediate Similarity 0.7268 NPC92191
Intermediate Similarity 0.724 NPC119579
Intermediate Similarity 0.7228 NPC159101
Intermediate Similarity 0.7202 NPC28425
Intermediate Similarity 0.7202 NPC275132
Intermediate Similarity 0.7188 NPC311936
Intermediate Similarity 0.7179 NPC477186
Intermediate Similarity 0.7171 NPC329329
Intermediate Similarity 0.7171 NPC317709
Intermediate Similarity 0.717 NPC99724
Intermediate Similarity 0.7158 NPC160931
Intermediate Similarity 0.7158 NPC37205
Intermediate Similarity 0.7151 NPC124433
Intermediate Similarity 0.7151 NPC293871
Intermediate Similarity 0.7151 NPC19555
Intermediate Similarity 0.7143 NPC10875
Intermediate Similarity 0.7143 NPC10730
Intermediate Similarity 0.7143 NPC477564
Intermediate Similarity 0.7143 NPC315257
Intermediate Similarity 0.7143 NPC2295
Intermediate Similarity 0.7136 NPC148124
Intermediate Similarity 0.7128 NPC219170
Intermediate Similarity 0.7128 NPC180253
Intermediate Similarity 0.7128 NPC69213
Intermediate Similarity 0.7113 NPC276060
Intermediate Similarity 0.7113 NPC476575
Intermediate Similarity 0.7111 NPC207824
Intermediate Similarity 0.7111 NPC60538
Intermediate Similarity 0.7101 NPC219664
Intermediate Similarity 0.7098 NPC98197
Intermediate Similarity 0.7098 NPC267408
Intermediate Similarity 0.7097 NPC70172
Intermediate Similarity 0.7092 NPC217294
Intermediate Similarity 0.7081 NPC72291
Intermediate Similarity 0.7072 NPC184161
Intermediate Similarity 0.7072 NPC219383
Intermediate Similarity 0.7071 NPC475754
Intermediate Similarity 0.7068 NPC477020
Intermediate Similarity 0.7068 NPC2314
Intermediate Similarity 0.7068 NPC66341
Intermediate Similarity 0.7068 NPC192135
Intermediate Similarity 0.7068 NPC228040
Intermediate Similarity 0.7056 NPC296742
Intermediate Similarity 0.7056 NPC112676
Intermediate Similarity 0.7044 NPC472330
Intermediate Similarity 0.7044 NPC472329
Intermediate Similarity 0.7042 NPC476069
Intermediate Similarity 0.7041 NPC469830
Intermediate Similarity 0.7037 NPC26928
Intermediate Similarity 0.7033 NPC277669
Intermediate Similarity 0.7033 NPC203168
Intermediate Similarity 0.7033 NPC76213
Intermediate Similarity 0.701 NPC135887
Intermediate Similarity 0.701 NPC199277
Intermediate Similarity 0.7005 NPC22928
Intermediate Similarity 0.7005 NPC248903
Intermediate Similarity 0.7005 NPC224293
Intermediate Similarity 0.7 NPC225381
Remote Similarity 0.6991 NPC19175
Remote Similarity 0.6991 NPC231924
Remote Similarity 0.6985 NPC294244
Remote Similarity 0.6981 NPC195636
Remote Similarity 0.6978 NPC13397
Remote Similarity 0.6978 NPC274026
Remote Similarity 0.6973 NPC291359
Remote Similarity 0.6971 NPC477160
Remote Similarity 0.6963 NPC69712
Remote Similarity 0.6963 NPC26240
Remote Similarity 0.6963 NPC477562
Remote Similarity 0.6959 NPC190461
Remote Similarity 0.6952 NPC316981
Remote Similarity 0.695 NPC78284
Remote Similarity 0.6943 NPC187678
Remote Similarity 0.6943 NPC49353
Remote Similarity 0.6943 NPC477558
Remote Similarity 0.6935 NPC82457
Remote Similarity 0.6935 NPC129603
Remote Similarity 0.6935 NPC48490
Remote Similarity 0.6935 NPC11296
Remote Similarity 0.6935 NPC28510
Remote Similarity 0.6935 NPC175890
Remote Similarity 0.6935 NPC274661
Remote Similarity 0.6931 NPC314948
Remote Similarity 0.6931 NPC478049
Remote Similarity 0.6931 NPC472191
Remote Similarity 0.6923 NPC475479
Remote Similarity 0.6923 NPC243454
Remote Similarity 0.6919 NPC320088
Remote Similarity 0.6915 NPC24954
Remote Similarity 0.6915 NPC256124
Remote Similarity 0.6911 NPC83198
Remote Similarity 0.6911 NPC204908
Remote Similarity 0.6907 NPC70092
Remote Similarity 0.6906 NPC476151
Remote Similarity 0.6905 NPC471532
Remote Similarity 0.6904 NPC276674
Remote Similarity 0.6904 NPC135772
Remote Similarity 0.6904 NPC33902
Remote Similarity 0.6904 NPC156576
Remote Similarity 0.6902 NPC82285
Remote Similarity 0.6902 NPC275027
Remote Similarity 0.6902 NPC133011
Remote Similarity 0.69 NPC60295
Remote Similarity 0.69 NPC191132
Remote Similarity 0.6898 NPC250960
Remote Similarity 0.6898 NPC71539
Remote Similarity 0.6895 NPC35627
Remote Similarity 0.6895 NPC476573
Remote Similarity 0.6895 NPC81247
Remote Similarity 0.6893 NPC162484
Remote Similarity 0.6891 NPC190783
Remote Similarity 0.6891 NPC232386
Remote Similarity 0.6891 NPC152680
Remote Similarity 0.6891 NPC285941
Remote Similarity 0.6889 NPC130926
Remote Similarity 0.6888 NPC239584
Remote Similarity 0.6884 NPC474059
Remote Similarity 0.6882 NPC203784
Remote Similarity 0.6882 NPC126519
Remote Similarity 0.6882 NPC170503
Remote Similarity 0.6881 NPC266994
Remote Similarity 0.6875 NPC231163
Remote Similarity 0.6875 NPC311991
Remote Similarity 0.6875 NPC318591
Remote Similarity 0.6872 NPC148693
Remote Similarity 0.6872 NPC118633
Remote Similarity 0.6872 NPC294790
Remote Similarity 0.6869 NPC469594
Remote Similarity 0.6868 NPC470935
Remote Similarity 0.6868 NPC471032
Remote Similarity 0.6866 NPC79293
Remote Similarity 0.6866 NPC279401
Remote Similarity 0.6866 NPC117717
Remote Similarity 0.6854 NPC288349
Remote Similarity 0.6853 NPC248642
Remote Similarity 0.6852 NPC128476
Remote Similarity 0.6847 NPC234318
Remote Similarity 0.6845 NPC66815
Remote Similarity 0.6845 NPC40389
Remote Similarity 0.6845 NPC315707
Remote Similarity 0.6845 NPC311357
Remote Similarity 0.6845 NPC474077
Remote Similarity 0.6845 NPC78359
Remote Similarity 0.6845 NPC148014
Remote Similarity 0.6845 NPC65490
Remote Similarity 0.684 NPC471080
Remote Similarity 0.684 NPC162530
Remote Similarity 0.684 NPC266931
Remote Similarity 0.684 NPC478074
Remote Similarity 0.684 NPC469592
Remote Similarity 0.6839 NPC473432
Remote Similarity 0.6839 NPC108434
Remote Similarity 0.6839 NPC475215
Remote Similarity 0.6837 NPC474507
Remote Similarity 0.6837 NPC126284
Remote Similarity 0.6837 NPC469831
Remote Similarity 0.6836 NPC299583
Remote Similarity 0.6832 NPC85381
Remote Similarity 0.6832 NPC29472
Remote Similarity 0.6831 NPC103379
Remote Similarity 0.6831 NPC477565
Remote Similarity 0.683 NPC473183
Remote Similarity 0.6829 NPC127178
Remote Similarity 0.6827 NPC472111
Remote Similarity 0.6827 NPC476106
Remote Similarity 0.6822 NPC313327
Remote Similarity 0.6821 NPC148709
Remote Similarity 0.6821 NPC476577
Remote Similarity 0.6821 NPC173416
Remote Similarity 0.682 NPC280272
Remote Similarity 0.6818 NPC74216
Remote Similarity 0.6816 NPC277351
Remote Similarity 0.6816 NPC41122
Remote Similarity 0.6816 NPC318805
Remote Similarity 0.681 NPC475133
Remote Similarity 0.6806 NPC318525
Remote Similarity 0.6806 NPC124657
Remote Similarity 0.6806 NPC10653
Remote Similarity 0.6804 NPC200888
Remote Similarity 0.6804 NPC477187
Remote Similarity 0.6802 NPC155442
Remote Similarity 0.6802 NPC312918
Remote Similarity 0.6802 NPC195538
Remote Similarity 0.6802 NPC477561

Drug Structure

External Identifiers

TTD   DCL000698
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   6440763
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  310.13
ALogP  -0.791
MLogP  2.89
XLogP  3.399
HDA  3
HBD  2
Rotatable Bonds  5
TPSA  63.08
RO5 Violation  0