Drug Information

Drug ID:  NPD3834
Drug Name:  
Molecular Formula:  C20H19N3O
Canonical SMILES:  COc1c/c(=C/2C=c3c(=N2)cccc3)/[nH]/c/1=Cc1[nH]c(cc1C)C
Standard InCHI:  InChI=1S/C20H19N3O/c1-12-8-13(2)21-16(12)10-19-20(24-3)11-18(23-19)17-9-14-6-4-5-7-15(14)22-17/h4-11,21,23H,1-3H3/b18-17-,19-10-
Standard InCHIKey:  CVCLJVVBHYOXDC-IAZSKANUSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD3834

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 0.84 NPC477815
Intermediate Similarity 0.8138 NPC104049
Intermediate Similarity 0.7867 NPC242556
Intermediate Similarity 0.7842 NPC41174
Intermediate Similarity 0.7806 NPC471458
Intermediate Similarity 0.775 NPC470509
Intermediate Similarity 0.7662 NPC37548
Intermediate Similarity 0.7662 NPC124005
Intermediate Similarity 0.7625 NPC8104
Intermediate Similarity 0.761 NPC473320
Intermediate Similarity 0.7603 NPC475450
Intermediate Similarity 0.758 NPC470507
Intermediate Similarity 0.7534 NPC22079
Intermediate Similarity 0.75 NPC105818
Intermediate Similarity 0.75 NPC24678
Intermediate Similarity 0.75 NPC250361
Intermediate Similarity 0.7484 NPC299594
Intermediate Similarity 0.7468 NPC38736
Intermediate Similarity 0.7466 NPC473587
Intermediate Similarity 0.7436 NPC187951
Intermediate Similarity 0.7421 NPC184476
Intermediate Similarity 0.7419 NPC129042
Intermediate Similarity 0.7415 NPC475428
Intermediate Similarity 0.7397 NPC473762
Intermediate Similarity 0.7365 NPC179365
Intermediate Similarity 0.736 NPC18487
Intermediate Similarity 0.7355 NPC314372
Intermediate Similarity 0.7355 NPC159856
Intermediate Similarity 0.7338 NPC190296
Intermediate Similarity 0.7333 NPC198988
Intermediate Similarity 0.732 NPC59084
Intermediate Similarity 0.732 NPC469780
Intermediate Similarity 0.732 NPC469779
Intermediate Similarity 0.732 NPC469767
Intermediate Similarity 0.732 NPC469761
Intermediate Similarity 0.732 NPC469768
Intermediate Similarity 0.732 NPC469784
Intermediate Similarity 0.732 NPC2949
Intermediate Similarity 0.732 NPC469783
Intermediate Similarity 0.7317 NPC49217
Intermediate Similarity 0.7315 NPC473930
Intermediate Similarity 0.7301 NPC271734
Intermediate Similarity 0.7301 NPC476118
Intermediate Similarity 0.7285 NPC218268
Intermediate Similarity 0.7285 NPC325252
Intermediate Similarity 0.7278 NPC6093
Intermediate Similarity 0.7273 NPC469766
Intermediate Similarity 0.7273 NPC473868
Intermediate Similarity 0.7273 NPC63157
Intermediate Similarity 0.7255 NPC73767
Intermediate Similarity 0.7244 NPC470440
Intermediate Similarity 0.7237 NPC84911
Intermediate Similarity 0.7222 NPC135141
Intermediate Similarity 0.7222 NPC92796
Intermediate Similarity 0.7205 NPC141353
Intermediate Similarity 0.7205 NPC285469
Intermediate Similarity 0.7195 NPC311276
Intermediate Similarity 0.7188 NPC469763
Intermediate Similarity 0.7188 NPC469786
Intermediate Similarity 0.7188 NPC259644
Intermediate Similarity 0.7188 NPC469765
Intermediate Similarity 0.7188 NPC25008
Intermediate Similarity 0.7188 NPC469760
Intermediate Similarity 0.7188 NPC73952
Intermediate Similarity 0.7171 NPC261195
Intermediate Similarity 0.7171 NPC96102
Intermediate Similarity 0.7171 NPC29886
Intermediate Similarity 0.7143 NPC212376
Intermediate Similarity 0.7143 NPC110126
Intermediate Similarity 0.7143 NPC88097
Intermediate Similarity 0.7143 NPC211572
Intermediate Similarity 0.7143 NPC70922
Intermediate Similarity 0.7143 NPC80597
Intermediate Similarity 0.7143 NPC34508
Intermediate Similarity 0.7143 NPC75540
Intermediate Similarity 0.7133 NPC82295
Intermediate Similarity 0.7124 NPC125746
Intermediate Similarity 0.7124 NPC105127
Intermediate Similarity 0.7099 NPC469785
Intermediate Similarity 0.7097 NPC115611
Intermediate Similarity 0.7083 NPC470498
Intermediate Similarity 0.7083 NPC6982
Intermediate Similarity 0.7063 NPC53947
Intermediate Similarity 0.7055 NPC469762
Intermediate Similarity 0.7052 NPC176127
Intermediate Similarity 0.7045 NPC242928
Intermediate Similarity 0.7044 NPC21605
Intermediate Similarity 0.7044 NPC477134
Intermediate Similarity 0.7044 NPC471957
Intermediate Similarity 0.7037 NPC75135
Intermediate Similarity 0.7032 NPC104483
Intermediate Similarity 0.7032 NPC312092
Intermediate Similarity 0.703 NPC16667
Intermediate Similarity 0.7011 NPC284678
Intermediate Similarity 0.7011 NPC84478
Intermediate Similarity 0.7006 NPC109447
Intermediate Similarity 0.7 NPC2272
Remote Similarity 0.6994 NPC169586
Remote Similarity 0.6993 NPC81561
Remote Similarity 0.6988 NPC271797
Remote Similarity 0.6988 NPC21174
Remote Similarity 0.6988 NPC472587
Remote Similarity 0.6988 NPC40779
Remote Similarity 0.6987 NPC284635
Remote Similarity 0.6987 NPC279081
Remote Similarity 0.6983 NPC84853
Remote Similarity 0.6981 NPC288838
Remote Similarity 0.6977 NPC270009
Remote Similarity 0.6975 NPC200214
Remote Similarity 0.6971 NPC473189
Remote Similarity 0.6971 NPC280290
Remote Similarity 0.6959 NPC288785
Remote Similarity 0.6957 NPC33421
Remote Similarity 0.6954 NPC117027
Remote Similarity 0.6933 NPC207726
Remote Similarity 0.6923 NPC148140
Remote Similarity 0.6918 NPC204141
Remote Similarity 0.6914 NPC470233
Remote Similarity 0.691 NPC76748
Remote Similarity 0.6905 NPC49954
Remote Similarity 0.6905 NPC160105
Remote Similarity 0.6905 NPC474561
Remote Similarity 0.6897 NPC192270
Remote Similarity 0.6897 NPC474798
Remote Similarity 0.6879 NPC141377
Remote Similarity 0.6879 NPC230002
Remote Similarity 0.6872 NPC92111
Remote Similarity 0.6871 NPC26872
Remote Similarity 0.6867 NPC131718
Remote Similarity 0.6864 NPC154293
Remote Similarity 0.6854 NPC296527
Remote Similarity 0.6854 NPC196251
Remote Similarity 0.6854 NPC111602
Remote Similarity 0.6854 NPC34271
Remote Similarity 0.6854 NPC63199
Remote Similarity 0.6854 NPC473666
Remote Similarity 0.6854 NPC102338
Remote Similarity 0.6854 NPC46413
Remote Similarity 0.6848 NPC212742
Remote Similarity 0.6848 NPC216643
Remote Similarity 0.6842 NPC97525
Remote Similarity 0.6839 NPC198339
Remote Similarity 0.6839 NPC469896
Remote Similarity 0.6832 NPC201380
Remote Similarity 0.6832 NPC179787
Remote Similarity 0.6826 NPC214106
Remote Similarity 0.6826 NPC282231
Remote Similarity 0.6824 NPC280548
Remote Similarity 0.6821 NPC293472
Remote Similarity 0.681 NPC216713
Remote Similarity 0.6807 NPC221786
Remote Similarity 0.6807 NPC475990
Remote Similarity 0.6807 NPC474880
Remote Similarity 0.6807 NPC67056
Remote Similarity 0.6802 NPC189812
Remote Similarity 0.6802 NPC329688
Remote Similarity 0.6796 NPC307963
Remote Similarity 0.679 NPC321911
Remote Similarity 0.6786 NPC102423
Remote Similarity 0.6786 NPC118511
Remote Similarity 0.6782 NPC472443
Remote Similarity 0.6782 NPC176199
Remote Similarity 0.6782 NPC215795
Remote Similarity 0.6782 NPC233050
Remote Similarity 0.6782 NPC276540
Remote Similarity 0.677 NPC63545
Remote Similarity 0.677 NPC143872
Remote Similarity 0.6766 NPC279918
Remote Similarity 0.6766 NPC229173
Remote Similarity 0.6765 NPC201700
Remote Similarity 0.6765 NPC63751
Remote Similarity 0.6765 NPC317430
Remote Similarity 0.6763 NPC134586
Remote Similarity 0.6761 NPC472444
Remote Similarity 0.6757 NPC214428
Remote Similarity 0.6757 NPC19872
Remote Similarity 0.6748 NPC148592
Remote Similarity 0.6747 NPC76982
Remote Similarity 0.6747 NPC26850
Remote Similarity 0.6747 NPC286427
Remote Similarity 0.6746 NPC470508
Remote Similarity 0.6744 NPC313791
Remote Similarity 0.6744 NPC161861
Remote Similarity 0.6744 NPC472123
Remote Similarity 0.6744 NPC314603
Remote Similarity 0.6743 NPC91179
Remote Similarity 0.6737 NPC473181
Remote Similarity 0.6735 NPC215519
Remote Similarity 0.673 NPC129412
Remote Similarity 0.673 NPC114033
Remote Similarity 0.673 NPC58268
Remote Similarity 0.673 NPC277157
Remote Similarity 0.673 NPC101130
Remote Similarity 0.6728 NPC469811
Remote Similarity 0.6726 NPC26491
Remote Similarity 0.6725 NPC194411
Remote Similarity 0.6725 NPC471943
Remote Similarity 0.6724 NPC68354
Remote Similarity 0.6724 NPC211997
Remote Similarity 0.6723 NPC472294

Drug Structure

External Identifiers

TTD   DNCL002475
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   11404337
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  317.15
ALogP  -0.0283
MLogP  3.22
XLogP  4.221
HDA  4
HBD  2
Rotatable Bonds  5
TPSA  49.41
RO5 Violation  0