Drug Information

Drug ID:  NPD6132
Drug Name:  AN-019
Molecular Formula:  C25H17F6N5O
Canonical SMILES:  Cc1ccc(cc1Nc1nccc(n1)c1cccnc1)N=C(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)O
Standard InCHI:  InChI=1S/C25H17F6N5O/c1-14-4-5-19(12-21(14)36-23-33-8-6-20(35-23)15-3-2-7-32-13-15)34-22(37)16-9-17(24(26,27)28)11-18(10-16)25(29,30)31/h2-13H,1H3,(H,34,37)(H,33,35,36)
Standard InCHIKey:  LCPGCGAJBOWMIP-UHFFFAOYSA-N
Max Developmental Stage:  Phase 1
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD6132

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 0.766 NPC164664
Intermediate Similarity 0.7653 NPC472289
Intermediate Similarity 0.7621 NPC477111
Intermediate Similarity 0.7617 NPC130570
Intermediate Similarity 0.7546 NPC103687
Intermediate Similarity 0.7546 NPC132631
Intermediate Similarity 0.7524 NPC477113
Intermediate Similarity 0.7513 NPC254762
Intermediate Similarity 0.7487 NPC208060
Intermediate Similarity 0.7476 NPC471603
Intermediate Similarity 0.7435 NPC476688
Intermediate Similarity 0.7435 NPC105758
Intermediate Similarity 0.7435 NPC476686
Intermediate Similarity 0.7421 NPC278874
Intermediate Similarity 0.7347 NPC477891
Intermediate Similarity 0.7302 NPC224632
Intermediate Similarity 0.7259 NPC144114
Intermediate Similarity 0.7231 NPC203754
Intermediate Similarity 0.7231 NPC150048
Intermediate Similarity 0.7209 NPC477110
Intermediate Similarity 0.7158 NPC131718
Intermediate Similarity 0.7108 NPC324149
Intermediate Similarity 0.7101 NPC265576
Intermediate Similarity 0.705 NPC48938
Intermediate Similarity 0.7037 NPC282247
Intermediate Similarity 0.7016 NPC135141
Intermediate Similarity 0.7016 NPC92796
Intermediate Similarity 0.701 NPC49217
Intermediate Similarity 0.7005 NPC317054
Remote Similarity 0.6996 NPC2497
Remote Similarity 0.6995 NPC102423
Remote Similarity 0.6995 NPC97367
Remote Similarity 0.699 NPC201634
Remote Similarity 0.6984 NPC469760
Remote Similarity 0.6984 NPC73952
Remote Similarity 0.6984 NPC469763
Remote Similarity 0.6984 NPC469786
Remote Similarity 0.6984 NPC259644
Remote Similarity 0.6984 NPC469765
Remote Similarity 0.6984 NPC25008
Remote Similarity 0.6981 NPC475070
Remote Similarity 0.698 NPC15102
Remote Similarity 0.6978 NPC116622
Remote Similarity 0.697 NPC39092
Remote Similarity 0.6967 NPC328318
Remote Similarity 0.6967 NPC328596
Remote Similarity 0.6963 NPC314957
Remote Similarity 0.6954 NPC313791
Remote Similarity 0.6947 NPC75540
Remote Similarity 0.6947 NPC70922
Remote Similarity 0.6947 NPC80597
Remote Similarity 0.6947 NPC211572
Remote Similarity 0.6947 NPC212376
Remote Similarity 0.6935 NPC59269
Remote Similarity 0.6923 NPC314102
Remote Similarity 0.6923 NPC251722
Remote Similarity 0.6912 NPC193370
Remote Similarity 0.6912 NPC317030
Remote Similarity 0.69 NPC232340
Remote Similarity 0.6891 NPC215584
Remote Similarity 0.6891 NPC44773
Remote Similarity 0.6888 NPC63751
Remote Similarity 0.6878 NPC24678
Remote Similarity 0.6878 NPC105818
Remote Similarity 0.6875 NPC133366
Remote Similarity 0.6869 NPC317373
Remote Similarity 0.6869 NPC475288
Remote Similarity 0.6866 NPC124636
Remote Similarity 0.6864 NPC476041
Remote Similarity 0.6864 NPC304926
Remote Similarity 0.6863 NPC474707
Remote Similarity 0.6856 NPC471177
Remote Similarity 0.6856 NPC59779
Remote Similarity 0.6856 NPC124542
Remote Similarity 0.6856 NPC470203
Remote Similarity 0.6849 NPC237740
Remote Similarity 0.6845 NPC95783
Remote Similarity 0.6842 NPC470233
Remote Similarity 0.6837 NPC166492
Remote Similarity 0.6837 NPC473362
Remote Similarity 0.6829 NPC204565
Remote Similarity 0.6827 NPC474177
Remote Similarity 0.6827 NPC329541
Remote Similarity 0.6824 NPC295452
Remote Similarity 0.6824 NPC171393
Remote Similarity 0.6823 NPC469785
Remote Similarity 0.6822 NPC327592
Remote Similarity 0.6821 NPC311276
Remote Similarity 0.6816 NPC216221
Remote Similarity 0.6804 NPC470204
Remote Similarity 0.6802 NPC201700
Remote Similarity 0.6798 NPC477112
Remote Similarity 0.6796 NPC65215
Remote Similarity 0.6796 NPC173028
Remote Similarity 0.6788 NPC469762
Remote Similarity 0.6787 NPC469727
Remote Similarity 0.6786 NPC471178
Remote Similarity 0.6779 NPC99666
Remote Similarity 0.6771 NPC476219
Remote Similarity 0.6771 NPC77022
Remote Similarity 0.6771 NPC120070
Remote Similarity 0.6768 NPC194411
Remote Similarity 0.6766 NPC157583
Remote Similarity 0.6766 NPC151939
Remote Similarity 0.6765 NPC284678
Remote Similarity 0.6762 NPC242209
Remote Similarity 0.6761 NPC469308
Remote Similarity 0.6755 NPC314372
Remote Similarity 0.6755 NPC159856
Remote Similarity 0.6751 NPC160105
Remote Similarity 0.6751 NPC474561
Remote Similarity 0.6751 NPC49954
Remote Similarity 0.6749 NPC233936
Remote Similarity 0.6744 NPC470500
Remote Similarity 0.6744 NPC470505
Remote Similarity 0.6737 NPC288445
Remote Similarity 0.6735 NPC194640
Remote Similarity 0.6733 NPC176199
Remote Similarity 0.6733 NPC215795
Remote Similarity 0.6728 NPC66699
Remote Similarity 0.6715 NPC230805
Remote Similarity 0.6712 NPC208284
Remote Similarity 0.6703 NPC169433
Remote Similarity 0.6701 NPC129721
Remote Similarity 0.67 NPC259545
Remote Similarity 0.67 NPC34508
Remote Similarity 0.6699 NPC477166
Remote Similarity 0.6699 NPC304187
Remote Similarity 0.6699 NPC171171
Remote Similarity 0.6684 NPC225018
Remote Similarity 0.6684 NPC282231
Remote Similarity 0.6683 NPC472294
Remote Similarity 0.6683 NPC204717
Remote Similarity 0.6682 NPC175916
Remote Similarity 0.6682 NPC149014
Remote Similarity 0.6667 NPC37423
Remote Similarity 0.6667 NPC5145
Remote Similarity 0.6667 NPC98187
Remote Similarity 0.6667 NPC275305
Remote Similarity 0.6667 NPC230869
Remote Similarity 0.6667 NPC285558
Remote Similarity 0.6652 NPC213530
Remote Similarity 0.6652 NPC317752
Remote Similarity 0.6652 NPC193267
Remote Similarity 0.6651 NPC229332
Remote Similarity 0.6651 NPC77555
Remote Similarity 0.665 NPC317105
Remote Similarity 0.665 NPC159319
Remote Similarity 0.665 NPC314002
Remote Similarity 0.665 NPC476118
Remote Similarity 0.6649 NPC190296
Remote Similarity 0.6649 NPC141353
Remote Similarity 0.6638 NPC156003
Remote Similarity 0.6637 NPC173344
Remote Similarity 0.6634 NPC220765
Remote Similarity 0.6634 NPC280852
Remote Similarity 0.6633 NPC317430
Remote Similarity 0.6633 NPC279918
Remote Similarity 0.6633 NPC122141
Remote Similarity 0.6632 NPC325903
Remote Similarity 0.6625 NPC56271
Remote Similarity 0.6622 NPC250835
Remote Similarity 0.662 NPC474916
Remote Similarity 0.6619 NPC477167
Remote Similarity 0.6619 NPC473342
Remote Similarity 0.6618 NPC300688
Remote Similarity 0.6617 NPC314603
Remote Similarity 0.6615 NPC53947
Remote Similarity 0.6615 NPC40070
Remote Similarity 0.6606 NPC318299
Remote Similarity 0.6603 NPC83111
Remote Similarity 0.6602 NPC467063
Remote Similarity 0.6601 NPC68354
Remote Similarity 0.66 NPC473764
Remote Similarity 0.66 NPC314940
Remote Similarity 0.6598 NPC38736
Remote Similarity 0.6594 NPC6215
Remote Similarity 0.6594 NPC107160
Remote Similarity 0.6593 NPC473317
Remote Similarity 0.6592 NPC476161
Remote Similarity 0.6591 NPC123976
Remote Similarity 0.6591 NPC167860
Remote Similarity 0.6589 NPC476167
Remote Similarity 0.6584 NPC329688
Remote Similarity 0.6584 NPC189812
Remote Similarity 0.6584 NPC297034
Remote Similarity 0.6582 NPC56765
Remote Similarity 0.6579 NPC86288
Remote Similarity 0.6575 NPC116555
Remote Similarity 0.657 NPC473189
Remote Similarity 0.6569 NPC213468
Remote Similarity 0.6569 NPC270009
Remote Similarity 0.6566 NPC32028
Remote Similarity 0.6566 NPC40779
Remote Similarity 0.6566 NPC162268
Remote Similarity 0.6562 NPC282531
Remote Similarity 0.6558 NPC23420
Remote Similarity 0.6558 NPC205254
Remote Similarity 0.6558 NPC106771
Remote Similarity 0.6558 NPC303820

Drug Structure

External Identifiers

TTD   DIB001510
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  517.13
ALogP  2.3362
MLogP  2.89
XLogP  7.895
HDA  6
HBD  2
Rotatable Bonds  15
TPSA  83.29
RO5 Violation  1