Drug Information

Drug ID:  NPD4426
Drug Name:  
Molecular Formula:  C21H22FN3O
Canonical SMILES:  CN1CCC(CC1)c1c[nH]c2c1cc(cc2)NC(=O)c1ccc(cc1)F
Standard InCHI:  InChI=1S/C21H22FN3O/c1-25-10-8-14(9-11-25)19-13-23-20-7-6-17(12-18(19)20)24-21(26)15-2-4-16(22)5-3-15/h2-7,12-14,23H,8-11H2,1H3,(H,24,26)
Standard InCHIKey:  MDMJLMDBRQXOOI-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD4426

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 0.8457 NPC284775
Intermediate Similarity 0.838 NPC133003
Intermediate Similarity 0.8371 NPC470205
Intermediate Similarity 0.8352 NPC476460
Intermediate Similarity 0.8343 NPC293216
Intermediate Similarity 0.8324 NPC477003
Intermediate Similarity 0.8254 NPC317701
Intermediate Similarity 0.8232 NPC17273
Intermediate Similarity 0.8232 NPC135601
Intermediate Similarity 0.8232 NPC141612
Intermediate Similarity 0.8214 NPC470233
Intermediate Similarity 0.8212 NPC191415
Intermediate Similarity 0.8208 NPC42372
Intermediate Similarity 0.8187 NPC56765
Intermediate Similarity 0.8177 NPC99939
Intermediate Similarity 0.8177 NPC308931
Intermediate Similarity 0.8162 NPC326422
Intermediate Similarity 0.8122 NPC21429
Intermediate Similarity 0.8122 NPC228835
Intermediate Similarity 0.8111 NPC470677
Intermediate Similarity 0.8101 NPC11126
Intermediate Similarity 0.8098 NPC324091
Intermediate Similarity 0.8066 NPC102755
Intermediate Similarity 0.8065 NPC304203
Intermediate Similarity 0.8046 NPC478182
Intermediate Similarity 0.8033 NPC94752
Intermediate Similarity 0.8032 NPC167710
Intermediate Similarity 0.7989 NPC478185
Intermediate Similarity 0.7977 NPC206819
Intermediate Similarity 0.7977 NPC318065
Intermediate Similarity 0.7966 NPC194411
Intermediate Similarity 0.7955 NPC114637
Intermediate Similarity 0.7953 NPC200214
Intermediate Similarity 0.7943 NPC271797
Intermediate Similarity 0.7943 NPC21174
Intermediate Similarity 0.7941 NPC53947
Intermediate Similarity 0.7939 NPC73767
Intermediate Similarity 0.7919 NPC286427
Intermediate Similarity 0.7917 NPC314372
Intermediate Similarity 0.7917 NPC470440
Intermediate Similarity 0.7914 NPC47190
Intermediate Similarity 0.7904 NPC190296
Intermediate Similarity 0.7901 NPC213468
Intermediate Similarity 0.7892 NPC469768
Intermediate Similarity 0.7892 NPC469779
Intermediate Similarity 0.7892 NPC469761
Intermediate Similarity 0.7892 NPC469783
Intermediate Similarity 0.7892 NPC469780
Intermediate Similarity 0.7892 NPC469784
Intermediate Similarity 0.7892 NPC469767
Intermediate Similarity 0.7877 NPC161861
Intermediate Similarity 0.7874 NPC41257
Intermediate Similarity 0.7874 NPC293487
Intermediate Similarity 0.7865 NPC471943
Intermediate Similarity 0.7853 NPC56233
Intermediate Similarity 0.7849 NPC325903
Intermediate Similarity 0.7844 NPC469766
Intermediate Similarity 0.7841 NPC90723
Intermediate Similarity 0.7841 NPC478184
Intermediate Similarity 0.7836 NPC105818
Intermediate Similarity 0.7836 NPC24678
Intermediate Similarity 0.7833 NPC275305
Intermediate Similarity 0.7833 NPC37423
Intermediate Similarity 0.7831 NPC110126
Intermediate Similarity 0.7829 NPC215584
Intermediate Similarity 0.7829 NPC44773
Intermediate Similarity 0.7828 NPC153980
Intermediate Similarity 0.7828 NPC6865
Intermediate Similarity 0.7818 NPC84911
Intermediate Similarity 0.7796 NPC17059
Intermediate Similarity 0.7778 NPC72956
Intermediate Similarity 0.7778 NPC321911
Intermediate Similarity 0.7771 NPC135141
Intermediate Similarity 0.7771 NPC92796
Intermediate Similarity 0.7765 NPC288838
Intermediate Similarity 0.776 NPC477042
Intermediate Similarity 0.776 NPC237414
Intermediate Similarity 0.776 NPC16659
Intermediate Similarity 0.776 NPC477004
Intermediate Similarity 0.7758 NPC96102
Intermediate Similarity 0.7758 NPC261195
Intermediate Similarity 0.7758 NPC29886
Intermediate Similarity 0.7753 NPC478183
Intermediate Similarity 0.7749 NPC227582
Intermediate Similarity 0.7747 NPC84827
Intermediate Similarity 0.7747 NPC145885
Intermediate Similarity 0.7747 NPC14113
Intermediate Similarity 0.7747 NPC68354
Intermediate Similarity 0.7746 NPC259644
Intermediate Similarity 0.7746 NPC25008
Intermediate Similarity 0.7746 NPC469786
Intermediate Similarity 0.7746 NPC469763
Intermediate Similarity 0.7746 NPC469760
Intermediate Similarity 0.7746 NPC469765
Intermediate Similarity 0.7746 NPC73952
Intermediate Similarity 0.7719 NPC179787
Intermediate Similarity 0.7719 NPC201380
Intermediate Similarity 0.7719 NPC469811
Intermediate Similarity 0.7714 NPC76982
Intermediate Similarity 0.7714 NPC216643
Intermediate Similarity 0.7711 NPC105127
Intermediate Similarity 0.7706 NPC159856
Intermediate Similarity 0.7705 NPC215795
Intermediate Similarity 0.7705 NPC265710
Intermediate Similarity 0.7705 NPC176199
Intermediate Similarity 0.7701 NPC212376
Intermediate Similarity 0.7701 NPC75540
Intermediate Similarity 0.7701 NPC80597
Intermediate Similarity 0.7701 NPC70922
Intermediate Similarity 0.7701 NPC211572
Intermediate Similarity 0.7692 NPC151635
Intermediate Similarity 0.7684 NPC242116
Intermediate Similarity 0.768 NPC300183
Intermediate Similarity 0.7668 NPC74413
Intermediate Similarity 0.7661 NPC63545
Intermediate Similarity 0.766 NPC473666
Intermediate Similarity 0.765 NPC473380
Intermediate Similarity 0.765 NPC471193
Intermediate Similarity 0.765 NPC471194
Intermediate Similarity 0.765 NPC240088
Intermediate Similarity 0.7644 NPC195239
Intermediate Similarity 0.7644 NPC157828
Intermediate Similarity 0.7644 NPC294693
Intermediate Similarity 0.7634 NPC110158
Intermediate Similarity 0.7634 NPC467063
Intermediate Similarity 0.7632 NPC216550
Intermediate Similarity 0.7632 NPC272458
Intermediate Similarity 0.763 NPC33421
Intermediate Similarity 0.7629 NPC252338
Intermediate Similarity 0.7624 NPC471192
Intermediate Similarity 0.7617 NPC131887
Intermediate Similarity 0.7616 NPC471957
Intermediate Similarity 0.7611 NPC63751
Intermediate Similarity 0.7611 NPC78020
Intermediate Similarity 0.7605 NPC251722
Intermediate Similarity 0.7605 NPC314102
Intermediate Similarity 0.7604 NPC11445
Intermediate Similarity 0.7604 NPC79356
Intermediate Similarity 0.7604 NPC102592
Intermediate Similarity 0.7596 NPC267885
Intermediate Similarity 0.7592 NPC267343
Intermediate Similarity 0.7582 NPC252572
Intermediate Similarity 0.7579 NPC138370
Intermediate Similarity 0.7577 NPC153123
Intermediate Similarity 0.7577 NPC201266
Intermediate Similarity 0.7577 NPC220797
Intermediate Similarity 0.7577 NPC474318
Intermediate Similarity 0.7577 NPC475914
Intermediate Similarity 0.7577 NPC268744
Intermediate Similarity 0.7574 NPC59084
Intermediate Similarity 0.7574 NPC279081
Intermediate Similarity 0.7569 NPC32534
Intermediate Similarity 0.7569 NPC91895
Intermediate Similarity 0.7568 NPC88110
Intermediate Similarity 0.7566 NPC321708
Intermediate Similarity 0.7566 NPC103119
Intermediate Similarity 0.7566 NPC213629
Intermediate Similarity 0.7557 NPC469785
Intermediate Similarity 0.7556 NPC49954
Intermediate Similarity 0.7556 NPC474561
Intermediate Similarity 0.7554 NPC157583
Intermediate Similarity 0.7554 NPC237188
Intermediate Similarity 0.7551 NPC476073
Intermediate Similarity 0.7551 NPC260900
Intermediate Similarity 0.7542 NPC265100
Intermediate Similarity 0.7542 NPC317105
Intermediate Similarity 0.7541 NPC149155
Intermediate Similarity 0.7541 NPC469529
Intermediate Similarity 0.7541 NPC203468
Intermediate Similarity 0.7541 NPC110500
Intermediate Similarity 0.7538 NPC166209
Intermediate Similarity 0.7538 NPC77241
Intermediate Similarity 0.7538 NPC269203
Intermediate Similarity 0.7538 NPC13456
Intermediate Similarity 0.7529 NPC473868
Intermediate Similarity 0.7529 NPC63157
Intermediate Similarity 0.7528 NPC470680
Intermediate Similarity 0.7528 NPC100104
Intermediate Similarity 0.7526 NPC154339
Intermediate Similarity 0.7526 NPC34837
Intermediate Similarity 0.7526 NPC95783
Intermediate Similarity 0.7515 NPC82295
Intermediate Similarity 0.7514 NPC469762
Intermediate Similarity 0.7514 NPC126709
Intermediate Similarity 0.7514 NPC248041
Intermediate Similarity 0.7514 NPC248462
Intermediate Similarity 0.7514 NPC201700
Intermediate Similarity 0.7514 NPC236711
Intermediate Similarity 0.7513 NPC278434
Intermediate Similarity 0.75 NPC280852
Intermediate Similarity 0.75 NPC280290
Intermediate Similarity 0.7487 NPC54420
Intermediate Similarity 0.7486 NPC194881
Intermediate Similarity 0.7486 NPC470203
Intermediate Similarity 0.7485 NPC198988
Intermediate Similarity 0.7472 NPC474492
Intermediate Similarity 0.7472 NPC80681
Intermediate Similarity 0.7471 NPC230002
Intermediate Similarity 0.7471 NPC2949
Intermediate Similarity 0.746 NPC62749

Drug Structure

External Identifiers

TTD   DNC005161
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   5311258
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  351.17
ALogP  -1.3189
MLogP  3.22
XLogP  3.837
HDA  4
HBD  2
Rotatable Bonds  6
TPSA  48.13
RO5 Violation  0