Drug Information

Drug ID:  NPD3312
Drug Name:  R-1487
Molecular Formula:  C19H18F2N4O3
Canonical SMILES:  Fc1ccc(c(c1)F)Oc1cc2c[nH]c(=NC3CCOCC3)nc2n(c1=O)C
Standard InCHI:  InChI=1S/C19H18F2N4O3/c1-25-17-11(10-22-19(24-17)23-13-4-6-27-7-5-13)8-16(18(25)26)28-15-3-2-12(20)9-14(15)21/h2-3,8-10,13H,4-7H2,1H3,(H,22,23,24)
Standard InCHIKey:  KKKRKRMVJRHDMG-UHFFFAOYSA-N
Max Developmental Stage:  Phase 1
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD3312

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 0.7107 NPC209195
Intermediate Similarity 0.7107 NPC13826
Intermediate Similarity 0.7044 NPC29650
Intermediate Similarity 0.7044 NPC274441
Intermediate Similarity 0.7 NPC138365
Remote Similarity 0.6899 NPC200555
Remote Similarity 0.6899 NPC196026
Remote Similarity 0.6577 NPC95977
Remote Similarity 0.6503 NPC274732
Remote Similarity 0.6446 NPC77992
Remote Similarity 0.6433 NPC9373
Remote Similarity 0.6402 NPC307123
Remote Similarity 0.6402 NPC247018
Remote Similarity 0.6402 NPC97870
Remote Similarity 0.6389 NPC254700
Remote Similarity 0.6331 NPC83289
Remote Similarity 0.6331 NPC189724
Remote Similarity 0.6331 NPC212850
Remote Similarity 0.6279 NPC247298
Remote Similarity 0.6276 NPC313918
Remote Similarity 0.6236 NPC315257
Remote Similarity 0.6235 NPC141739
Remote Similarity 0.6235 NPC136112
Remote Similarity 0.6235 NPC320242
Remote Similarity 0.6211 NPC328267
Remote Similarity 0.6207 NPC245974
Remote Similarity 0.6205 NPC471953
Remote Similarity 0.6196 NPC218323
Remote Similarity 0.6175 NPC473502
Remote Similarity 0.617 NPC181905
Remote Similarity 0.6154 NPC307682
Remote Similarity 0.6145 NPC325479
Remote Similarity 0.6121 NPC471321
Remote Similarity 0.6121 NPC471306
Remote Similarity 0.6114 NPC296085
Remote Similarity 0.6108 NPC208022
Remote Similarity 0.6101 NPC256369
Remote Similarity 0.6094 NPC235194
Remote Similarity 0.6059 NPC469808
Remote Similarity 0.6034 NPC123011
Remote Similarity 0.6034 NPC256689
Remote Similarity 0.6032 NPC143450
Remote Similarity 0.6024 NPC283079
Remote Similarity 0.6023 NPC113236
Remote Similarity 0.6023 NPC214036
Remote Similarity 0.6023 NPC318591
Remote Similarity 0.6023 NPC71629
Remote Similarity 0.6023 NPC231163
Remote Similarity 0.6022 NPC196091
Remote Similarity 0.6022 NPC319320
Remote Similarity 0.6022 NPC287757
Remote Similarity 0.6013 NPC258992
Remote Similarity 0.601 NPC299806
Remote Similarity 0.599 NPC214368
Remote Similarity 0.5989 NPC324081
Remote Similarity 0.5976 NPC297584
Remote Similarity 0.5976 NPC266425
Remote Similarity 0.5968 NPC66490
Remote Similarity 0.5967 NPC233926
Remote Similarity 0.5957 NPC474881
Remote Similarity 0.5943 NPC473804
Remote Similarity 0.593 NPC198401
Remote Similarity 0.593 NPC470707
Remote Similarity 0.5915 NPC255253
Remote Similarity 0.5912 NPC476580
Remote Similarity 0.5909 NPC119569
Remote Similarity 0.5906 NPC73883
Remote Similarity 0.5906 NPC277042
Remote Similarity 0.5906 NPC237227
Remote Similarity 0.5906 NPC230698
Remote Similarity 0.5906 NPC255817
Remote Similarity 0.5906 NPC251454
Remote Similarity 0.5906 NPC205178
Remote Similarity 0.5906 NPC196609
Remote Similarity 0.5906 NPC136330
Remote Similarity 0.5896 NPC231572
Remote Similarity 0.5892 NPC472923
Remote Similarity 0.5889 NPC47672
Remote Similarity 0.5882 NPC169766
Remote Similarity 0.5876 NPC189908
Remote Similarity 0.5873 NPC248670
Remote Similarity 0.5872 NPC99078
Remote Similarity 0.5864 NPC263835
Remote Similarity 0.5862 NPC473450
Remote Similarity 0.5856 NPC474852
Remote Similarity 0.5856 NPC473580
Remote Similarity 0.5855 NPC473404
Remote Similarity 0.5849 NPC303370
Remote Similarity 0.5848 NPC167096
Remote Similarity 0.5846 NPC315542
Remote Similarity 0.5843 NPC132771
Remote Similarity 0.5842 NPC164608
Remote Similarity 0.5838 NPC252107
Remote Similarity 0.5838 NPC476475
Remote Similarity 0.5838 NPC220923
Remote Similarity 0.5838 NPC22014
Remote Similarity 0.5837 NPC14390
Remote Similarity 0.5833 NPC475421
Remote Similarity 0.5829 NPC204546
Remote Similarity 0.5823 NPC26524
Remote Similarity 0.5815 NPC301163
Remote Similarity 0.5815 NPC475544
Remote Similarity 0.5815 NPC469243
Remote Similarity 0.5815 NPC57512
Remote Similarity 0.5808 NPC61332
Remote Similarity 0.5808 NPC240130
Remote Similarity 0.5806 NPC223207
Remote Similarity 0.5803 NPC475409
Remote Similarity 0.5803 NPC475564
Remote Similarity 0.5803 NPC170302
Remote Similarity 0.5798 NPC186617
Remote Similarity 0.5798 NPC471651
Remote Similarity 0.5798 NPC280022
Remote Similarity 0.5795 NPC477254
Remote Similarity 0.5792 NPC471649
Remote Similarity 0.5789 NPC105541
Remote Similarity 0.5781 NPC4669
Remote Similarity 0.5775 NPC471771
Remote Similarity 0.5775 NPC290755
Remote Similarity 0.5775 NPC304074
Remote Similarity 0.5769 NPC194699
Remote Similarity 0.5769 NPC219350
Remote Similarity 0.5767 NPC471568
Remote Similarity 0.5767 NPC473693
Remote Similarity 0.5765 NPC138083
Remote Similarity 0.5764 NPC477552
Remote Similarity 0.5764 NPC477550
Remote Similarity 0.5756 NPC94280
Remote Similarity 0.5756 NPC45783
Remote Similarity 0.5756 NPC103947
Remote Similarity 0.5756 NPC328419
Remote Similarity 0.5756 NPC159150
Remote Similarity 0.5756 NPC193673
Remote Similarity 0.5744 NPC167763
Remote Similarity 0.5744 NPC470112
Remote Similarity 0.5744 NPC470903
Remote Similarity 0.5742 NPC157473
Remote Similarity 0.5742 NPC478005
Remote Similarity 0.5742 NPC151530
Remote Similarity 0.5736 NPC276120
Remote Similarity 0.5731 NPC470392
Remote Similarity 0.573 NPC244338
Remote Similarity 0.5729 NPC283207
Remote Similarity 0.5728 NPC311357
Remote Similarity 0.5728 NPC316297
Remote Similarity 0.5728 NPC314817
Remote Similarity 0.5728 NPC66191
Remote Similarity 0.5723 NPC96406
Remote Similarity 0.5722 NPC158900
Remote Similarity 0.5722 NPC32064
Remote Similarity 0.5714 NPC129486
Remote Similarity 0.5714 NPC13397
Remote Similarity 0.5714 NPC128877
Remote Similarity 0.5707 NPC94862
Remote Similarity 0.5707 NPC477551
Remote Similarity 0.5707 NPC475532
Remote Similarity 0.5706 NPC266741
Remote Similarity 0.5706 NPC195902
Remote Similarity 0.5706 NPC308571
Remote Similarity 0.57 NPC248822
Remote Similarity 0.5699 NPC473546
Remote Similarity 0.5698 NPC471646
Remote Similarity 0.5698 NPC132308
Remote Similarity 0.5698 NPC471647
Remote Similarity 0.5696 NPC166837
Remote Similarity 0.5691 NPC76412
Remote Similarity 0.5691 NPC214239
Remote Similarity 0.5691 NPC469479
Remote Similarity 0.569 NPC137172
Remote Similarity 0.569 NPC145446
Remote Similarity 0.5684 NPC276506
Remote Similarity 0.5684 NPC198254
Remote Similarity 0.5684 NPC274198
Remote Similarity 0.5683 NPC85747
Remote Similarity 0.5683 NPC8337
Remote Similarity 0.5683 NPC476579
Remote Similarity 0.5682 NPC168861
Remote Similarity 0.5679 NPC323948
Remote Similarity 0.5678 NPC102959
Remote Similarity 0.5677 NPC165285
Remote Similarity 0.5677 NPC158277
Remote Similarity 0.5677 NPC176971
Remote Similarity 0.5677 NPC17698
Remote Similarity 0.5674 NPC81026
Remote Similarity 0.567 NPC119652
Remote Similarity 0.567 NPC97526
Remote Similarity 0.5668 NPC329640
Remote Similarity 0.5668 NPC478007
Remote Similarity 0.5663 NPC314659
Remote Similarity 0.5661 NPC127362
Remote Similarity 0.5661 NPC314861
Remote Similarity 0.5661 NPC476569
Remote Similarity 0.566 NPC326333
Remote Similarity 0.566 NPC277306
Remote Similarity 0.566 NPC469442
Remote Similarity 0.5657 NPC214988
Remote Similarity 0.5657 NPC95366
Remote Similarity 0.5657 NPC248505
Remote Similarity 0.5655 NPC476249
Remote Similarity 0.5654 NPC471648

Drug Structure

External Identifiers

TTD   DIB009978
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  388.13
ALogP  -1.3941
MLogP  2.56
XLogP  2.552
HDA  6
HBD  1
Rotatable Bonds  6
TPSA  75.52
RO5 Violation  0