Drug Information

Drug ID:  NPD6534
Drug Name:  Idarubicin Hydrochloride
Molecular Formula:  C26H27NO9.ClH
Canonical SMILES:  O[C@H]1[C@@H](N)C[C@@H](O[C@H]1C)O[C@H]1C[C@@](O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2)C(=O)C.Cl
Standard InCHI:  InChI=1S/C26H27NO9.ClH/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31;/h3-6,10,15-17,21,29,32-34H,7-9,27H2,1-2H3;1H/t10-,15-,16-,17-,21+,26-;/m0./s1
Standard InCHIKey:  JVHPTYWUBOQMBP-RVFAQHLVSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD6534

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 0.9718 NPC261012
High Similarity 0.9718 NPC109403
High Similarity 0.9718 NPC314738
High Similarity 0.9605 NPC315351
High Similarity 0.9605 NPC316412
High Similarity 0.9121 NPC42286
High Similarity 0.9071 NPC313274
High Similarity 0.8936 NPC315889
High Similarity 0.8914 NPC478021
High Similarity 0.8902 NPC478020
High Similarity 0.8902 NPC478022
High Similarity 0.8877 NPC314941
High Similarity 0.8864 NPC294501
High Similarity 0.8663 NPC108487
High Similarity 0.8644 NPC175477
High Similarity 0.8596 NPC470580
High Similarity 0.8564 NPC133775
High Similarity 0.8556 NPC19056
High Similarity 0.8556 NPC470583
High Similarity 0.8547 NPC183441
High Similarity 0.8547 NPC270027
High Similarity 0.8516 NPC72783
Intermediate Similarity 0.8475 NPC470735
Intermediate Similarity 0.8475 NPC329647
Intermediate Similarity 0.847 NPC315221
Intermediate Similarity 0.8462 NPC470582
Intermediate Similarity 0.8462 NPC470581
Intermediate Similarity 0.8462 NPC115447
Intermediate Similarity 0.8462 NPC266513
Intermediate Similarity 0.8453 NPC70862
Intermediate Similarity 0.8424 NPC313452
Intermediate Similarity 0.8418 NPC315253
Intermediate Similarity 0.8415 NPC187441
Intermediate Similarity 0.8415 NPC283980
Intermediate Similarity 0.8407 NPC176246
Intermediate Similarity 0.8362 NPC97637
Intermediate Similarity 0.8362 NPC187934
Intermediate Similarity 0.8361 NPC83331
Intermediate Similarity 0.8343 NPC208651
Intermediate Similarity 0.8343 NPC206641
Intermediate Similarity 0.8324 NPC329790
Intermediate Similarity 0.8315 NPC277710
Intermediate Similarity 0.8315 NPC153578
Intermediate Similarity 0.8315 NPC299149
Intermediate Similarity 0.8315 NPC114257
Intermediate Similarity 0.8306 NPC475246
Intermediate Similarity 0.8306 NPC102053
Intermediate Similarity 0.8297 NPC85368
Intermediate Similarity 0.8297 NPC65118
Intermediate Similarity 0.8295 NPC53139
Intermediate Similarity 0.8268 NPC478026
Intermediate Similarity 0.8251 NPC3718
Intermediate Similarity 0.8249 NPC284495
Intermediate Similarity 0.8242 NPC76128
Intermediate Similarity 0.8242 NPC30432
Intermediate Similarity 0.8242 NPC111536
Intermediate Similarity 0.8242 NPC271385
Intermediate Similarity 0.8242 NPC5029
Intermediate Similarity 0.8229 NPC3449
Intermediate Similarity 0.8216 NPC58538
Intermediate Similarity 0.8207 NPC46958
Intermediate Similarity 0.8207 NPC475233
Intermediate Similarity 0.8201 NPC314672
Intermediate Similarity 0.8197 NPC203751
Intermediate Similarity 0.8182 NPC283480
Intermediate Similarity 0.8182 NPC148323
Intermediate Similarity 0.8172 NPC475161
Intermediate Similarity 0.8172 NPC477860
Intermediate Similarity 0.8156 NPC278329
Intermediate Similarity 0.8156 NPC212099
Intermediate Similarity 0.8156 NPC146837
Intermediate Similarity 0.8156 NPC101116
Intermediate Similarity 0.8152 NPC470667
Intermediate Similarity 0.8152 NPC68381
Intermediate Similarity 0.8152 NPC186800
Intermediate Similarity 0.8138 NPC87583
Intermediate Similarity 0.8137 NPC252156
Intermediate Similarity 0.8132 NPC222455
Intermediate Similarity 0.8125 NPC174599
Intermediate Similarity 0.8125 NPC192219
Intermediate Similarity 0.8125 NPC82190
Intermediate Similarity 0.8108 NPC289876
Intermediate Similarity 0.8098 NPC199357
Intermediate Similarity 0.8098 NPC472054
Intermediate Similarity 0.8098 NPC98776
Intermediate Similarity 0.8095 NPC105591
Intermediate Similarity 0.8085 NPC292706
Intermediate Similarity 0.8085 NPC224557
Intermediate Similarity 0.8079 NPC478027
Intermediate Similarity 0.8069 NPC313582
Intermediate Similarity 0.8068 NPC474621
Intermediate Similarity 0.8068 NPC474824
Intermediate Similarity 0.8068 NPC470408
Intermediate Similarity 0.8068 NPC205172
Intermediate Similarity 0.8068 NPC209393
Intermediate Similarity 0.8068 NPC474622
Intermediate Similarity 0.8068 NPC218870
Intermediate Similarity 0.8068 NPC182921
Intermediate Similarity 0.8066 NPC178281
Intermediate Similarity 0.8053 NPC205721
Intermediate Similarity 0.8033 NPC246274
Intermediate Similarity 0.8021 NPC212290
Intermediate Similarity 0.8 NPC131405
Intermediate Similarity 0.7989 NPC298778
Intermediate Similarity 0.7979 NPC197357
Intermediate Similarity 0.7979 NPC85316
Intermediate Similarity 0.7978 NPC474861
Intermediate Similarity 0.7978 NPC103633
Intermediate Similarity 0.7978 NPC63470
Intermediate Similarity 0.7977 NPC285122
Intermediate Similarity 0.7957 NPC470454
Intermediate Similarity 0.7957 NPC146803
Intermediate Similarity 0.7957 NPC199533
Intermediate Similarity 0.7956 NPC216752
Intermediate Similarity 0.7946 NPC315619
Intermediate Similarity 0.7938 NPC314687
Intermediate Similarity 0.7937 NPC478001
Intermediate Similarity 0.7935 NPC259905
Intermediate Similarity 0.7935 NPC137460
Intermediate Similarity 0.7926 NPC84494
Intermediate Similarity 0.7926 NPC245059
Intermediate Similarity 0.7923 NPC178851
Intermediate Similarity 0.791 NPC474534
Intermediate Similarity 0.791 NPC474533
Intermediate Similarity 0.7903 NPC470336
Intermediate Similarity 0.7903 NPC213052
Intermediate Similarity 0.7903 NPC470335
Intermediate Similarity 0.7903 NPC470438
Intermediate Similarity 0.7884 NPC164047
Intermediate Similarity 0.7884 NPC208069
Intermediate Similarity 0.7884 NPC470448
Intermediate Similarity 0.7884 NPC470453
Intermediate Similarity 0.7884 NPC470452
Intermediate Similarity 0.788 NPC107009
Intermediate Similarity 0.7877 NPC313299
Intermediate Similarity 0.7872 NPC470334
Intermediate Similarity 0.7869 NPC11608
Intermediate Similarity 0.7869 NPC297404
Intermediate Similarity 0.7865 NPC312482
Intermediate Similarity 0.7861 NPC474345
Intermediate Similarity 0.7857 NPC316164
Intermediate Similarity 0.7853 NPC241847
Intermediate Similarity 0.7849 NPC473113
Intermediate Similarity 0.7842 NPC473631
Intermediate Similarity 0.7842 NPC475662
Intermediate Similarity 0.7842 NPC293227
Intermediate Similarity 0.7842 NPC473717
Intermediate Similarity 0.7841 NPC280753
Intermediate Similarity 0.7841 NPC44378
Intermediate Similarity 0.7835 NPC314459
Intermediate Similarity 0.7835 NPC470199
Intermediate Similarity 0.7833 NPC177742
Intermediate Similarity 0.7821 NPC66029
Intermediate Similarity 0.7821 NPC266469
Intermediate Similarity 0.7819 NPC232818
Intermediate Similarity 0.7819 NPC314489
Intermediate Similarity 0.7819 NPC198893
Intermediate Similarity 0.7819 NPC272656
Intermediate Similarity 0.7816 NPC170055
Intermediate Similarity 0.7814 NPC17432
Intermediate Similarity 0.7814 NPC183672
Intermediate Similarity 0.7809 NPC478220
Intermediate Similarity 0.7807 NPC154986
Intermediate Similarity 0.7796 NPC241874
Intermediate Similarity 0.7795 NPC314020
Intermediate Similarity 0.7789 NPC314946
Intermediate Similarity 0.7784 NPC473094
Intermediate Similarity 0.7784 NPC48474
Intermediate Similarity 0.7784 NPC472058
Intermediate Similarity 0.7784 NPC234497
Intermediate Similarity 0.7784 NPC94781
Intermediate Similarity 0.7784 NPC470341
Intermediate Similarity 0.7784 NPC105414
Intermediate Similarity 0.7784 NPC324522
Intermediate Similarity 0.7784 NPC112816
Intermediate Similarity 0.7778 NPC168584
Intermediate Similarity 0.7778 NPC47191
Intermediate Similarity 0.7772 NPC472049
Intermediate Similarity 0.7766 NPC307754
Intermediate Similarity 0.7766 NPC108202
Intermediate Similarity 0.7766 NPC223735
Intermediate Similarity 0.7766 NPC63105
Intermediate Similarity 0.776 NPC475220
Intermediate Similarity 0.776 NPC473686
Intermediate Similarity 0.776 NPC478229
Intermediate Similarity 0.776 NPC221140
Intermediate Similarity 0.776 NPC131745
Intermediate Similarity 0.776 NPC475352
Intermediate Similarity 0.776 NPC259834
Intermediate Similarity 0.776 NPC229817
Intermediate Similarity 0.7759 NPC300684
Intermediate Similarity 0.7759 NPC48130
Intermediate Similarity 0.7759 NPC218866
Intermediate Similarity 0.7759 NPC84568
Intermediate Similarity 0.7755 NPC316274
Intermediate Similarity 0.7755 NPC470193
Intermediate Similarity 0.7755 NPC470196
Intermediate Similarity 0.7755 NPC470198
Intermediate Similarity 0.7755 NPC470195
Intermediate Similarity 0.7755 NPC470194

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  497.17
ALogP  -3.695
MLogP  3.22
XLogP  -0.205
HDA  8
HBD  5
Rotatable Bonds  10
TPSA  176.61
RO5 Violation  0