Drug Information

Drug ID:  NPD2757
Drug Name:  Resequinil
Molecular Formula:  C18H14N4O3
Canonical SMILES:  COc1cccc(c1)c1nccc2c1cc(c1noc(n1)C)c(n2)O
Standard InCHI:  InChI=1S/C18H14N4O3/c1-10-20-17(22-25-10)14-9-13-15(21-18(14)23)6-7-19-16(13)11-4-3-5-12(8-11)24-2/h3-9H,1-2H3,(H,21,23)
Standard InCHIKey:  JQOFKKWHXGQABB-UHFFFAOYSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD2757

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 0.792 NPC130570
Intermediate Similarity 0.7844 NPC323345
Intermediate Similarity 0.7844 NPC470164
Intermediate Similarity 0.7725 NPC472289
Intermediate Similarity 0.7588 NPC193267
Intermediate Similarity 0.7588 NPC213530
Intermediate Similarity 0.7569 NPC287437
Intermediate Similarity 0.7533 NPC274982
Intermediate Similarity 0.7468 NPC103687
Intermediate Similarity 0.7468 NPC132631
Intermediate Similarity 0.7455 NPC82548
Intermediate Similarity 0.7434 NPC242923
Intermediate Similarity 0.7401 NPC471603
Intermediate Similarity 0.7345 NPC174672
Intermediate Similarity 0.7345 NPC174758
Intermediate Similarity 0.7339 NPC329541
Intermediate Similarity 0.7325 NPC112206
Intermediate Similarity 0.7325 NPC202605
Intermediate Similarity 0.7317 NPC472067
Intermediate Similarity 0.7317 NPC472066
Intermediate Similarity 0.7317 NPC472031
Intermediate Similarity 0.7313 NPC85273
Intermediate Similarity 0.7303 NPC30540
Intermediate Similarity 0.7284 NPC308906
Intermediate Similarity 0.7257 NPC315822
Intermediate Similarity 0.724 NPC267928
Intermediate Similarity 0.7237 NPC123976
Intermediate Similarity 0.7237 NPC167860
Intermediate Similarity 0.7232 NPC211813
Intermediate Similarity 0.72 NPC475774
Intermediate Similarity 0.7196 NPC144114
Intermediate Similarity 0.7196 NPC477891
Intermediate Similarity 0.7168 NPC285558
Intermediate Similarity 0.7168 NPC16452
Intermediate Similarity 0.7168 NPC36229
Intermediate Similarity 0.7168 NPC476581
Intermediate Similarity 0.7166 NPC472068
Intermediate Similarity 0.715 NPC177404
Intermediate Similarity 0.7149 NPC287208
Intermediate Similarity 0.7143 NPC176538
Intermediate Similarity 0.7137 NPC9729
Intermediate Similarity 0.7131 NPC471615
Intermediate Similarity 0.7124 NPC200836
Intermediate Similarity 0.7124 NPC53144
Intermediate Similarity 0.7117 NPC251090
Intermediate Similarity 0.7115 NPC97367
Intermediate Similarity 0.7108 NPC51854
Intermediate Similarity 0.7104 NPC307963
Intermediate Similarity 0.71 NPC296482
Intermediate Similarity 0.71 NPC202768
Intermediate Similarity 0.71 NPC53069
Intermediate Similarity 0.7098 NPC476582
Intermediate Similarity 0.7098 NPC4071
Intermediate Similarity 0.7098 NPC476578
Intermediate Similarity 0.7093 NPC329708
Intermediate Similarity 0.7093 NPC118832
Intermediate Similarity 0.7093 NPC47059
Intermediate Similarity 0.7093 NPC165349
Intermediate Similarity 0.7093 NPC274291
Intermediate Similarity 0.7093 NPC264166
Intermediate Similarity 0.7089 NPC322482
Intermediate Similarity 0.7082 NPC8022
Intermediate Similarity 0.7082 NPC470799
Intermediate Similarity 0.7075 NPC208060
Intermediate Similarity 0.7074 NPC476465
Intermediate Similarity 0.7066 NPC141053
Intermediate Similarity 0.7062 NPC164664
Intermediate Similarity 0.7061 NPC472111
Intermediate Similarity 0.7059 NPC133140
Intermediate Similarity 0.7059 NPC195268
Intermediate Similarity 0.7056 NPC208284
Intermediate Similarity 0.7054 NPC160666
Intermediate Similarity 0.7049 NPC184225
Intermediate Similarity 0.7037 NPC266551
Intermediate Similarity 0.7035 NPC31930
Intermediate Similarity 0.7035 NPC232727
Intermediate Similarity 0.7031 NPC313189
Intermediate Similarity 0.7028 NPC14651
Intermediate Similarity 0.7028 NPC121658
Intermediate Similarity 0.7026 NPC96405
Intermediate Similarity 0.7026 NPC171409
Intermediate Similarity 0.7025 NPC469554
Intermediate Similarity 0.7021 NPC173080
Intermediate Similarity 0.7018 NPC475070
Intermediate Similarity 0.7014 NPC278874
Intermediate Similarity 0.7009 NPC224928
Intermediate Similarity 0.7008 NPC295228
Intermediate Similarity 0.7004 NPC171393
Intermediate Similarity 0.7004 NPC60621
Intermediate Similarity 0.7004 NPC295452
Intermediate Similarity 0.7004 NPC39092
Intermediate Similarity 0.7 NPC296527
Intermediate Similarity 0.7 NPC230805
Remote Similarity 0.6996 NPC266931
Remote Similarity 0.6991 NPC234197
Remote Similarity 0.6991 NPC477019
Remote Similarity 0.6981 NPC476518
Remote Similarity 0.6974 NPC223427
Remote Similarity 0.6971 NPC314954
Remote Similarity 0.697 NPC469589
Remote Similarity 0.6968 NPC76748
Remote Similarity 0.6966 NPC237740
Remote Similarity 0.6962 NPC174049
Remote Similarity 0.6958 NPC214980
Remote Similarity 0.6957 NPC135549
Remote Similarity 0.6955 NPC101543
Remote Similarity 0.6955 NPC66083
Remote Similarity 0.6953 NPC316981
Remote Similarity 0.6948 NPC105758
Remote Similarity 0.6948 NPC476688
Remote Similarity 0.6948 NPC476686
Remote Similarity 0.6944 NPC56271
Remote Similarity 0.694 NPC11464
Remote Similarity 0.694 NPC5145
Remote Similarity 0.694 NPC290689
Remote Similarity 0.6937 NPC92111
Remote Similarity 0.6933 NPC310118
Remote Similarity 0.6929 NPC157931
Remote Similarity 0.692 NPC17565
Remote Similarity 0.6919 NPC471178
Remote Similarity 0.6907 NPC476041
Remote Similarity 0.6907 NPC304926
Remote Similarity 0.6904 NPC118121
Remote Similarity 0.69 NPC245816
Remote Similarity 0.69 NPC476138
Remote Similarity 0.6897 NPC185782
Remote Similarity 0.6889 NPC242209
Remote Similarity 0.6888 NPC2497
Remote Similarity 0.6881 NPC470474
Remote Similarity 0.6881 NPC219963
Remote Similarity 0.6881 NPC161887
Remote Similarity 0.688 NPC26679
Remote Similarity 0.6878 NPC254762
Remote Similarity 0.6878 NPC204446
Remote Similarity 0.6878 NPC473822
Remote Similarity 0.6875 NPC63109
Remote Similarity 0.687 NPC477549
Remote Similarity 0.6865 NPC91868
Remote Similarity 0.6865 NPC63971
Remote Similarity 0.6864 NPC170114
Remote Similarity 0.6864 NPC314002
Remote Similarity 0.6856 NPC295898
Remote Similarity 0.6853 NPC475910
Remote Similarity 0.6844 NPC201508
Remote Similarity 0.6842 NPC19872
Remote Similarity 0.6842 NPC329793
Remote Similarity 0.6842 NPC121772
Remote Similarity 0.6842 NPC315957
Remote Similarity 0.6838 NPC26543
Remote Similarity 0.6835 NPC12100
Remote Similarity 0.6831 NPC471762
Remote Similarity 0.683 NPC99666
Remote Similarity 0.6828 NPC239954
Remote Similarity 0.6827 NPC99891
Remote Similarity 0.6825 NPC161801
Remote Similarity 0.6825 NPC224632
Remote Similarity 0.6822 NPC470549
Remote Similarity 0.682 NPC283152
Remote Similarity 0.6818 NPC204717
Remote Similarity 0.6818 NPC284559
Remote Similarity 0.6814 NPC194967
Remote Similarity 0.6814 NPC13880
Remote Similarity 0.681 NPC193238
Remote Similarity 0.6809 NPC472098
Remote Similarity 0.6805 NPC65277
Remote Similarity 0.6802 NPC46580
Remote Similarity 0.68 NPC198673
Remote Similarity 0.6795 NPC470020
Remote Similarity 0.6793 NPC477110
Remote Similarity 0.679 NPC110151
Remote Similarity 0.6787 NPC42591
Remote Similarity 0.6784 NPC77555
Remote Similarity 0.6783 NPC74619
Remote Similarity 0.6781 NPC477111
Remote Similarity 0.678 NPC471080
Remote Similarity 0.678 NPC162530
Remote Similarity 0.678 NPC469592
Remote Similarity 0.678 NPC476287
Remote Similarity 0.6778 NPC250178
Remote Similarity 0.6778 NPC48317
Remote Similarity 0.6774 NPC288943
Remote Similarity 0.6773 NPC220765
Remote Similarity 0.677 NPC280638
Remote Similarity 0.6762 NPC26850
Remote Similarity 0.6758 NPC168486
Remote Similarity 0.6758 NPC222592
Remote Similarity 0.6757 NPC171171
Remote Similarity 0.6756 NPC141915
Remote Similarity 0.6756 NPC280964
Remote Similarity 0.6756 NPC114335
Remote Similarity 0.6754 NPC168911
Remote Similarity 0.6754 NPC212213
Remote Similarity 0.6751 NPC235076
Remote Similarity 0.675 NPC128115
Remote Similarity 0.6745 NPC48192
Remote Similarity 0.6745 NPC124542
Remote Similarity 0.6745 NPC471177
Remote Similarity 0.6745 NPC59779
Remote Similarity 0.6742 NPC62069
Remote Similarity 0.6735 NPC115595

Drug Structure

External Identifiers

TTD   DIB002843
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  334.11
ALogP  -0.6149
MLogP  2.67
XLogP  3.09
HDA  3
HBD  1
Rotatable Bonds  6
TPSA  94.16
RO5 Violation  0