Drug Information

Drug ID:  NPD3871
Drug Name:  
Molecular Formula:  C20H20N4O3
Canonical SMILES:  O=C1C=C(O)C(=C/C/1=c1/[nH]nc(n1c1ccc2c(c1)ccn2C)O)C(C)C
Standard InCHI:  InChI=1S/C20H20N4O3/c1-11(2)14-9-15(18(26)10-17(14)25)19-21-22-20(27)24(19)13-4-5-16-12(8-13)6-7-23(16)3/h4-11,21,25H,1-3H3,(H,22,27)/b19-15+
Standard InCHIKey:  MWTUOSWPJOUADP-XDJHFCHBSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD3871

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 0.7821 NPC49217
Intermediate Similarity 0.7401 NPC105818
Intermediate Similarity 0.7401 NPC24678
Intermediate Similarity 0.7387 NPC300183
Intermediate Similarity 0.7382 NPC280290
Intermediate Similarity 0.7354 NPC16659
Intermediate Similarity 0.7347 NPC195239
Intermediate Similarity 0.7347 NPC157828
Intermediate Similarity 0.7326 NPC469938
Intermediate Similarity 0.7313 NPC98715
Intermediate Similarity 0.731 NPC11445
Intermediate Similarity 0.7302 NPC265710
Intermediate Similarity 0.7273 NPC159856
Intermediate Similarity 0.7273 NPC314372
Intermediate Similarity 0.7253 NPC92796
Intermediate Similarity 0.7253 NPC135141
Intermediate Similarity 0.7249 NPC240088
Intermediate Similarity 0.7249 NPC473380
Intermediate Similarity 0.7245 NPC47190
Intermediate Similarity 0.7222 NPC259644
Intermediate Similarity 0.7222 NPC469786
Intermediate Similarity 0.7222 NPC469763
Intermediate Similarity 0.7222 NPC469760
Intermediate Similarity 0.7222 NPC73952
Intermediate Similarity 0.7222 NPC469765
Intermediate Similarity 0.7222 NPC25008
Intermediate Similarity 0.7211 NPC176199
Intermediate Similarity 0.7211 NPC215795
Intermediate Similarity 0.7206 NPC225821
Intermediate Similarity 0.7206 NPC46225
Intermediate Similarity 0.7182 NPC211572
Intermediate Similarity 0.7182 NPC80597
Intermediate Similarity 0.7182 NPC75540
Intermediate Similarity 0.7182 NPC212376
Intermediate Similarity 0.7182 NPC70922
Intermediate Similarity 0.7171 NPC258062
Intermediate Similarity 0.7171 NPC127677
Intermediate Similarity 0.7166 NPC194411
Intermediate Similarity 0.7159 NPC190296
Intermediate Similarity 0.7157 NPC477166
Intermediate Similarity 0.7157 NPC304187
Intermediate Similarity 0.7151 NPC160105
Intermediate Similarity 0.7151 NPC49954
Intermediate Similarity 0.7151 NPC474561
Intermediate Similarity 0.7143 NPC469529
Intermediate Similarity 0.7136 NPC271862
Intermediate Similarity 0.7135 NPC311276
Intermediate Similarity 0.7104 NPC129721
Intermediate Similarity 0.7104 NPC469762
Intermediate Similarity 0.71 NPC227582
Intermediate Similarity 0.7083 NPC24864
Intermediate Similarity 0.7077 NPC94752
Intermediate Similarity 0.7069 NPC150259
Intermediate Similarity 0.7068 NPC68354
Intermediate Similarity 0.7062 NPC228835
Intermediate Similarity 0.7053 NPC275305
Intermediate Similarity 0.7053 NPC37423
Intermediate Similarity 0.7049 NPC469785
Intermediate Similarity 0.7043 NPC478182
Intermediate Similarity 0.7043 NPC40779
Intermediate Similarity 0.7043 NPC478184
Intermediate Similarity 0.7039 NPC143872
Intermediate Similarity 0.7037 NPC470498
Intermediate Similarity 0.7033 NPC151976
Intermediate Similarity 0.7033 NPC281094
Intermediate Similarity 0.7033 NPC87856
Intermediate Similarity 0.7031 NPC213468
Intermediate Similarity 0.7027 NPC131718
Intermediate Similarity 0.7024 NPC473376
Intermediate Similarity 0.7005 NPC213629
Intermediate Similarity 0.7 NPC313791
Intermediate Similarity 0.7 NPC282247
Intermediate Similarity 0.7 NPC267965
Intermediate Similarity 0.7 NPC314603
Remote Similarity 0.6995 NPC252338
Remote Similarity 0.6989 NPC470203
Remote Similarity 0.6989 NPC282231
Remote Similarity 0.6989 NPC73767
Remote Similarity 0.698 NPC131887
Remote Similarity 0.6979 NPC284775
Remote Similarity 0.6979 NPC64436
Remote Similarity 0.6961 NPC37548
Remote Similarity 0.6957 NPC51054
Remote Similarity 0.6952 NPC194640
Remote Similarity 0.6949 NPC469768
Remote Similarity 0.6949 NPC469779
Remote Similarity 0.6949 NPC469761
Remote Similarity 0.6949 NPC469780
Remote Similarity 0.6949 NPC469783
Remote Similarity 0.6949 NPC469767
Remote Similarity 0.6949 NPC469784
Remote Similarity 0.6947 NPC6982
Remote Similarity 0.6943 NPC248462
Remote Similarity 0.6943 NPC11126
Remote Similarity 0.6939 NPC163421
Remote Similarity 0.6939 NPC188387
Remote Similarity 0.6935 NPC470204
Remote Similarity 0.6935 NPC279918
Remote Similarity 0.6935 NPC473763
Remote Similarity 0.6935 NPC117244
Remote Similarity 0.6934 NPC132211
Remote Similarity 0.6931 NPC63751
Remote Similarity 0.6931 NPC201700
Remote Similarity 0.6923 NPC53947
Remote Similarity 0.6919 NPC286427
Remote Similarity 0.691 NPC469766
Remote Similarity 0.6906 NPC471957
Remote Similarity 0.6905 NPC320968
Remote Similarity 0.69 NPC473342
Remote Similarity 0.69 NPC477167
Remote Similarity 0.6893 NPC110126
Remote Similarity 0.6891 NPC59269
Remote Similarity 0.6891 NPC151939
Remote Similarity 0.6888 NPC477003
Remote Similarity 0.6882 NPC293487
Remote Similarity 0.6882 NPC56765
Remote Similarity 0.6882 NPC318065
Remote Similarity 0.6882 NPC206819
Remote Similarity 0.6878 NPC114637
Remote Similarity 0.6875 NPC84911
Remote Similarity 0.6875 NPC317054
Remote Similarity 0.6869 NPC17059
Remote Similarity 0.6868 NPC187951
Remote Similarity 0.6862 NPC162268
Remote Similarity 0.6862 NPC102423
Remote Similarity 0.6862 NPC476118
Remote Similarity 0.6854 NPC203614
Remote Similarity 0.6854 NPC238499
Remote Similarity 0.6854 NPC204491
Remote Similarity 0.6853 NPC476341
Remote Similarity 0.6852 NPC473317
Remote Similarity 0.6848 NPC200214
Remote Similarity 0.6847 NPC473814
Remote Similarity 0.6847 NPC78767
Remote Similarity 0.6842 NPC78020
Remote Similarity 0.6842 NPC476465
Remote Similarity 0.684 NPC54744
Remote Similarity 0.6839 NPC267885
Remote Similarity 0.6834 NPC472289
Remote Similarity 0.6834 NPC321708
Remote Similarity 0.6833 NPC242556
Remote Similarity 0.6832 NPC93390
Remote Similarity 0.6832 NPC202812
Remote Similarity 0.6818 NPC261195
Remote Similarity 0.6818 NPC171171
Remote Similarity 0.6818 NPC29886
Remote Similarity 0.6818 NPC235684
Remote Similarity 0.6818 NPC96102
Remote Similarity 0.6814 NPC212213
Remote Similarity 0.6814 NPC474916
Remote Similarity 0.6813 NPC470111
Remote Similarity 0.6811 NPC470507
Remote Similarity 0.6811 NPC38736
Remote Similarity 0.6809 NPC225018
Remote Similarity 0.6809 NPC242116
Remote Similarity 0.6806 NPC65080
Remote Similarity 0.6804 NPC157583
Remote Similarity 0.6804 NPC248454
Remote Similarity 0.6802 NPC467063
Remote Similarity 0.68 NPC95783
Remote Similarity 0.6798 NPC242209
Remote Similarity 0.6792 NPC153980
Remote Similarity 0.6792 NPC6865
Remote Similarity 0.6791 NPC41257
Remote Similarity 0.6789 NPC54988
Remote Similarity 0.6789 NPC478183
Remote Similarity 0.6788 NPC203468
Remote Similarity 0.6788 NPC110500
Remote Similarity 0.6788 NPC149155
Remote Similarity 0.6788 NPC293216
Remote Similarity 0.6786 NPC233936
Remote Similarity 0.6786 NPC191415
Remote Similarity 0.6784 NPC278434
Remote Similarity 0.6782 NPC188821
Remote Similarity 0.6782 NPC474180
Remote Similarity 0.6782 NPC82295
Remote Similarity 0.6782 NPC267343
Remote Similarity 0.6782 NPC256893
Remote Similarity 0.678 NPC105127
Remote Similarity 0.678 NPC125746
Remote Similarity 0.678 NPC314102
Remote Similarity 0.678 NPC251722
Remote Similarity 0.678 NPC74413
Remote Similarity 0.6774 NPC2395
Remote Similarity 0.6772 NPC90723
Remote Similarity 0.6769 NPC248041
Remote Similarity 0.6769 NPC126709
Remote Similarity 0.6769 NPC12649
Remote Similarity 0.6769 NPC55772
Remote Similarity 0.6768 NPC314002
Remote Similarity 0.6766 NPC476460
Remote Similarity 0.6765 NPC77555
Remote Similarity 0.6758 NPC125597
Remote Similarity 0.6758 NPC288838
Remote Similarity 0.6753 NPC150048
Remote Similarity 0.6753 NPC203754
Remote Similarity 0.6749 NPC133366
Remote Similarity 0.6745 NPC72956
Remote Similarity 0.6739 NPC40070
Remote Similarity 0.6735 NPC15840

Drug Structure

External Identifiers

TTD   DNCL002285
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   23624255
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  364.15
ALogP  0.2814
MLogP  2.89
XLogP  5.142
HDA  7
HBD  3
Rotatable Bonds  7
TPSA  90.09
RO5 Violation  1