Drug Information

Drug ID:  NPD4463
Drug Name:  Panobinostat
Molecular Formula:  C21H23N3O2
Canonical SMILES:  ON=C(/C=C/c1ccc(cc1)CNCCc1c(C)[nH]c2c1cccc2)O
Standard InCHI:  InChI=1S/C21H23N3O2/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)24-26/h2-11,22-23,26H,12-14H2,1H3,(H,24,25)/b11-10+
Standard InCHIKey:  FPOHNWQLNRZRFC-ZHACJKMWSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD4463

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
High Similarity 0.898 NPC37548
High Similarity 0.8966 NPC242556
High Similarity 0.8919 NPC24678
High Similarity 0.8919 NPC105818
High Similarity 0.8816 NPC92796
High Similarity 0.8816 NPC135141
High Similarity 0.8776 NPC159856
High Similarity 0.8742 NPC470507
High Similarity 0.8742 NPC38736
High Similarity 0.8725 NPC187951
High Similarity 0.8725 NPC124005
High Similarity 0.8649 NPC314372
High Similarity 0.8639 NPC190296
High Similarity 0.8592 NPC475450
High Similarity 0.8521 NPC22079
High Similarity 0.85 NPC250361
Intermediate Similarity 0.8497 NPC471458
Intermediate Similarity 0.8483 NPC325252
Intermediate Similarity 0.8467 NPC129042
Intermediate Similarity 0.8451 NPC473587
Intermediate Similarity 0.8442 NPC184476
Intermediate Similarity 0.8431 NPC469763
Intermediate Similarity 0.8431 NPC469765
Intermediate Similarity 0.8431 NPC259644
Intermediate Similarity 0.8431 NPC25008
Intermediate Similarity 0.8431 NPC469760
Intermediate Similarity 0.8431 NPC73952
Intermediate Similarity 0.8431 NPC469786
Intermediate Similarity 0.8414 NPC198988
Intermediate Similarity 0.8408 NPC472587
Intermediate Similarity 0.8392 NPC475428
Intermediate Similarity 0.8387 NPC299594
Intermediate Similarity 0.838 NPC473762
Intermediate Similarity 0.8378 NPC469780
Intermediate Similarity 0.8378 NPC469767
Intermediate Similarity 0.8378 NPC469783
Intermediate Similarity 0.8378 NPC469761
Intermediate Similarity 0.8378 NPC2949
Intermediate Similarity 0.8378 NPC469784
Intermediate Similarity 0.8378 NPC469768
Intermediate Similarity 0.8378 NPC469779
Intermediate Similarity 0.8378 NPC59084
Intermediate Similarity 0.8377 NPC212376
Intermediate Similarity 0.8377 NPC70922
Intermediate Similarity 0.8377 NPC211572
Intermediate Similarity 0.8377 NPC75540
Intermediate Similarity 0.8377 NPC80597
Intermediate Similarity 0.8356 NPC218268
Intermediate Similarity 0.8333 NPC179365
Intermediate Similarity 0.8323 NPC285469
Intermediate Similarity 0.8322 NPC473868
Intermediate Similarity 0.8322 NPC469766
Intermediate Similarity 0.8322 NPC63157
Intermediate Similarity 0.8311 NPC73767
Intermediate Similarity 0.8301 NPC53947
Intermediate Similarity 0.8299 NPC84911
Intermediate Similarity 0.8289 NPC471957
Intermediate Similarity 0.828 NPC473320
Intermediate Similarity 0.8278 NPC470440
Intermediate Similarity 0.8276 NPC473930
Intermediate Similarity 0.8269 NPC469762
Intermediate Similarity 0.8255 NPC115611
Intermediate Similarity 0.825 NPC63751
Intermediate Similarity 0.8232 NPC176199
Intermediate Similarity 0.8232 NPC215795
Intermediate Similarity 0.8231 NPC29886
Intermediate Similarity 0.8231 NPC261195
Intermediate Similarity 0.8231 NPC96102
Intermediate Similarity 0.8224 NPC288838
Intermediate Similarity 0.8214 NPC41174
Intermediate Similarity 0.8205 NPC141353
Intermediate Similarity 0.8205 NPC469785
Intermediate Similarity 0.8188 NPC110126
Intermediate Similarity 0.8188 NPC312092
Intermediate Similarity 0.8188 NPC88097
Intermediate Similarity 0.8187 NPC49954
Intermediate Similarity 0.8187 NPC474561
Intermediate Similarity 0.8182 NPC33421
Intermediate Similarity 0.8176 NPC311276
Intermediate Similarity 0.8176 NPC105127
Intermediate Similarity 0.8176 NPC271734
Intermediate Similarity 0.8165 NPC131718
Intermediate Similarity 0.8148 NPC470498
Intermediate Similarity 0.8148 NPC6982
Intermediate Similarity 0.8113 NPC16667
Intermediate Similarity 0.8113 NPC282231
Intermediate Similarity 0.8098 NPC313791
Intermediate Similarity 0.8098 NPC34508
Intermediate Similarity 0.8086 NPC194411
Intermediate Similarity 0.8075 NPC49217
Intermediate Similarity 0.8075 NPC160105
Intermediate Similarity 0.8063 NPC40779
Intermediate Similarity 0.8054 NPC125746
Intermediate Similarity 0.8052 NPC21605
Intermediate Similarity 0.805 NPC279918
Intermediate Similarity 0.8039 NPC204141
Intermediate Similarity 0.8038 NPC286427
Intermediate Similarity 0.8025 NPC207726
Intermediate Similarity 0.8025 NPC201700
Intermediate Similarity 0.8013 NPC216713
Intermediate Similarity 0.8013 NPC279081
Intermediate Similarity 0.8 NPC321911
Intermediate Similarity 0.8 NPC288785
Intermediate Similarity 0.8 NPC2272
Intermediate Similarity 0.7987 NPC221786
Intermediate Similarity 0.7987 NPC475990
Intermediate Similarity 0.7987 NPC206819
Intermediate Similarity 0.7987 NPC56765
Intermediate Similarity 0.7987 NPC41257
Intermediate Similarity 0.7987 NPC474880
Intermediate Similarity 0.7987 NPC318065
Intermediate Similarity 0.7963 NPC109447
Intermediate Similarity 0.7962 NPC200214
Intermediate Similarity 0.7962 NPC325903
Intermediate Similarity 0.7959 NPC82295
Intermediate Similarity 0.7952 NPC68354
Intermediate Similarity 0.7952 NPC59269
Intermediate Similarity 0.795 NPC194640
Intermediate Similarity 0.795 NPC476118
Intermediate Similarity 0.795 NPC102423
Intermediate Similarity 0.7939 NPC37423
Intermediate Similarity 0.7939 NPC275305
Intermediate Similarity 0.7937 NPC215584
Intermediate Similarity 0.7937 NPC44773
Intermediate Similarity 0.7935 NPC477134
Intermediate Similarity 0.7935 NPC179787
Intermediate Similarity 0.7935 NPC469811
Intermediate Similarity 0.7935 NPC201380
Intermediate Similarity 0.7925 NPC216643
Intermediate Similarity 0.7925 NPC236711
Intermediate Similarity 0.7904 NPC270009
Intermediate Similarity 0.7895 NPC230002
Intermediate Similarity 0.7879 NPC314603
Intermediate Similarity 0.7875 NPC67056
Intermediate Similarity 0.7871 NPC63545
Intermediate Similarity 0.7871 NPC143872
Intermediate Similarity 0.7866 NPC280548
Intermediate Similarity 0.7853 NPC54988
Intermediate Similarity 0.7844 NPC248454
Intermediate Similarity 0.7844 NPC151939
Intermediate Similarity 0.784 NPC90723
Intermediate Similarity 0.784 NPC21174
Intermediate Similarity 0.784 NPC271797
Intermediate Similarity 0.784 NPC8104
Intermediate Similarity 0.7831 NPC329688
Intermediate Similarity 0.7831 NPC189812
Intermediate Similarity 0.7829 NPC104483
Intermediate Similarity 0.7826 NPC229173
Intermediate Similarity 0.7811 NPC192270
Intermediate Similarity 0.7805 NPC317430
Intermediate Similarity 0.7798 NPC213468
Intermediate Similarity 0.7785 NPC470233
Intermediate Similarity 0.7778 NPC284635
Intermediate Similarity 0.7778 NPC280290
Intermediate Similarity 0.7771 NPC472123
Intermediate Similarity 0.7764 NPC230869
Intermediate Similarity 0.7751 NPC198339
Intermediate Similarity 0.7751 NPC300688
Intermediate Similarity 0.7738 NPC293472
Intermediate Similarity 0.7733 NPC94752
Intermediate Similarity 0.7719 NPC472294
Intermediate Similarity 0.7714 NPC99666
Intermediate Similarity 0.7707 NPC470111
Intermediate Similarity 0.7697 NPC154293
Intermediate Similarity 0.7692 NPC11126
Intermediate Similarity 0.7692 NPC472443
Intermediate Similarity 0.7688 NPC476219
Intermediate Similarity 0.7688 NPC476297
Intermediate Similarity 0.7683 NPC470508
Intermediate Similarity 0.7673 NPC470823
Intermediate Similarity 0.7669 NPC470203
Intermediate Similarity 0.7665 NPC161861
Intermediate Similarity 0.7661 NPC163055
Intermediate Similarity 0.7661 NPC19679
Intermediate Similarity 0.7647 NPC91179
Intermediate Similarity 0.764 NPC51054
Intermediate Similarity 0.7636 NPC470509
Intermediate Similarity 0.7625 NPC141926
Intermediate Similarity 0.7622 NPC317105
Intermediate Similarity 0.7616 NPC228835
Intermediate Similarity 0.761 NPC148592
Intermediate Similarity 0.7607 NPC470204
Intermediate Similarity 0.7606 NPC81561
Intermediate Similarity 0.7602 NPC233936
Intermediate Similarity 0.759 NPC78020
Intermediate Similarity 0.7588 NPC72980
Intermediate Similarity 0.7588 NPC219336
Intermediate Similarity 0.7582 NPC314102
Intermediate Similarity 0.7582 NPC150259
Intermediate Similarity 0.7582 NPC251722
Intermediate Similarity 0.7578 NPC34844
Intermediate Similarity 0.7574 NPC267885
Intermediate Similarity 0.7572 NPC473189
Intermediate Similarity 0.7572 NPC133003
Intermediate Similarity 0.7572 NPC314002
Intermediate Similarity 0.7572 NPC15102
Intermediate Similarity 0.7572 NPC476319
Intermediate Similarity 0.756 NPC97525
Intermediate Similarity 0.756 NPC474409
Intermediate Similarity 0.756 NPC64055

Drug Structure

External Identifiers

TTD   DNC000714; DCL000914
DrugBank   DB06603
ChEMBL   CHEMBL483254
IUPHAR/BPS   7489
PharmaGKB  
KEGG Drug   D10019
PubChem CID   6918837; 24775955
ChEBI   85990
CAS Number  404950-80-7

Drug Properties

Molecular Weight  349.18
ALogP  0.0407
MLogP  3.22
XLogP  5.601
HDA  3
HBD  4
Rotatable Bonds  10
TPSA  80.64
RO5 Violation  1