Drug Information

Drug ID:  NPD5381
Drug Name:  Arbekacin
Molecular Formula:  C22H44N6O10
Canonical SMILES:  NCC[C@@H](C(=N[C@@H]1C[C@H](N)[C@H]([C@@H]([C@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)N)O)O)O[C@H]1O[C@H](CN)CC[C@H]1N)O)O
Standard InCHI:  InChI=1S/C22H44N6O10/c23-4-3-12(30)20(34)28-11-5-10(26)18(37-21-9(25)2-1-8(6-24)35-21)17(33)19(11)38-22-16(32)14(27)15(31)13(7-29)36-22/h8-19,21-22,29-33H,1-7,23-27H2,(H,28,34)/t8-,9+,10-,11+,12-,13+,14-,15+,16+,17-,18+,19-,21+,22+/m0/s1
Standard InCHIKey:  MKKYBZZTJQGVCD-XTCKQBCOSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD; DrugBank

  Structural Similarity Between NPASS Natural Products and NPD5381

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 1.0 NPC330590
High Similarity 0.9205 NPC43850
High Similarity 0.9205 NPC314007
High Similarity 0.9205 NPC477060
High Similarity 0.9205 NPC123746
High Similarity 0.9205 NPC314408
High Similarity 0.9 NPC176381
High Similarity 0.9 NPC195969
High Similarity 0.8778 NPC214376
High Similarity 0.871 NPC315334
High Similarity 0.8667 NPC313552
High Similarity 0.8636 NPC263058
High Similarity 0.8523 NPC315969
Intermediate Similarity 0.8367 NPC315036
Intermediate Similarity 0.8182 NPC471628
Intermediate Similarity 0.8182 NPC56298
Intermediate Similarity 0.809 NPC318258
Intermediate Similarity 0.7978 NPC316807
Intermediate Similarity 0.75 NPC121479
Intermediate Similarity 0.75 NPC57436
Intermediate Similarity 0.7475 NPC328646
Intermediate Similarity 0.7429 NPC221148
Intermediate Similarity 0.7172 NPC470284
Intermediate Similarity 0.7143 NPC306838
Intermediate Similarity 0.7143 NPC241597
Intermediate Similarity 0.7128 NPC70574
Intermediate Similarity 0.7079 NPC223174
Intermediate Similarity 0.7079 NPC327753
Intermediate Similarity 0.7079 NPC327486
Intermediate Similarity 0.7071 NPC470282
Intermediate Similarity 0.7021 NPC98750
Remote Similarity 0.6979 NPC36927
Remote Similarity 0.6979 NPC271772
Remote Similarity 0.6961 NPC208537
Remote Similarity 0.6961 NPC270005
Remote Similarity 0.6939 NPC476523
Remote Similarity 0.6932 NPC129100
Remote Similarity 0.6932 NPC291650
Remote Similarity 0.6932 NPC322801
Remote Similarity 0.6827 NPC470283
Remote Similarity 0.6807 NPC94319
Remote Similarity 0.6771 NPC100204
Remote Similarity 0.6771 NPC83248
Remote Similarity 0.6735 NPC165119
Remote Similarity 0.6724 NPC313813
Remote Similarity 0.6701 NPC471420
Remote Similarity 0.6606 NPC42320
Remote Similarity 0.6606 NPC188453
Remote Similarity 0.6495 NPC150557
Remote Similarity 0.6486 NPC314413
Remote Similarity 0.6486 NPC314398
Remote Similarity 0.6486 NPC239705
Remote Similarity 0.6476 NPC61894
Remote Similarity 0.6476 NPC475603
Remote Similarity 0.646 NPC59589
Remote Similarity 0.6436 NPC125253
Remote Similarity 0.6436 NPC253975
Remote Similarity 0.6436 NPC192025
Remote Similarity 0.6429 NPC62845
Remote Similarity 0.6429 NPC189854
Remote Similarity 0.6429 NPC166242
Remote Similarity 0.6429 NPC322449
Remote Similarity 0.6429 NPC92874
Remote Similarity 0.6392 NPC314772
Remote Similarity 0.6392 NPC314968
Remote Similarity 0.6373 NPC83839
Remote Similarity 0.6372 NPC10897
Remote Similarity 0.6372 NPC325900
Remote Similarity 0.6228 NPC475918
Remote Similarity 0.6216 NPC271207
Remote Similarity 0.6216 NPC206711
Remote Similarity 0.6216 NPC225978
Remote Similarity 0.6216 NPC255175
Remote Similarity 0.6174 NPC317534
Remote Similarity 0.6129 NPC20035
Remote Similarity 0.6091 NPC189629
Remote Similarity 0.6019 NPC111567
Remote Similarity 0.6019 NPC473950
Remote Similarity 0.6019 NPC473581
Remote Similarity 0.6019 NPC309898
Remote Similarity 0.6019 NPC15851
Remote Similarity 0.6019 NPC182632
Remote Similarity 0.6019 NPC263545
Remote Similarity 0.6019 NPC473604
Remote Similarity 0.6019 NPC186840
Remote Similarity 0.6019 NPC475125
Remote Similarity 0.6019 NPC282705
Remote Similarity 0.5965 NPC477198
Remote Similarity 0.5926 NPC74672
Remote Similarity 0.5926 NPC242503
Remote Similarity 0.5926 NPC139782
Remote Similarity 0.5926 NPC209047
Remote Similarity 0.5926 NPC43074
Remote Similarity 0.5909 NPC23454
Remote Similarity 0.5909 NPC262312
Remote Similarity 0.5909 NPC158445
Remote Similarity 0.5909 NPC192066
Remote Similarity 0.5909 NPC17290
Remote Similarity 0.5909 NPC157353
Remote Similarity 0.5909 NPC282088
Remote Similarity 0.5909 NPC70323
Remote Similarity 0.5909 NPC54961
Remote Similarity 0.5909 NPC35269
Remote Similarity 0.5909 NPC256570
Remote Similarity 0.5909 NPC156782
Remote Similarity 0.5909 NPC3568
Remote Similarity 0.5906 NPC68327
Remote Similarity 0.5888 NPC292345
Remote Similarity 0.582 NPC259586
Remote Similarity 0.5804 NPC8098
Remote Similarity 0.5804 NPC183449
Remote Similarity 0.5804 NPC45313
Remote Similarity 0.5804 NPC197294
Remote Similarity 0.5785 NPC314306
Remote Similarity 0.5778 NPC317023
Remote Similarity 0.5772 NPC222481
Remote Similarity 0.5772 NPC470621
Remote Similarity 0.5748 NPC139857
Remote Similarity 0.5714 NPC305261
Remote Similarity 0.57 NPC244539
Remote Similarity 0.5667 NPC472025
Remote Similarity 0.5659 NPC75839
Remote Similarity 0.5644 NPC313762
Remote Similarity 0.5641 NPC55336
Remote Similarity 0.5638 NPC41429
Remote Similarity 0.5612 NPC476695
Remote Similarity 0.5612 NPC476694
Remote Similarity 0.5612 NPC476696
Remote Similarity 0.5604 NPC290179
Remote Similarity 0.5604 NPC34877

Drug Structure

External Identifiers

TTD   DNAP001462
DrugBank   DB06696
ChEMBL   CHEMBL426926
IUPHAR/BPS  
PharmaGKB   PA165958370
KEGG Drug   D07462
PubChem CID   68682
ChEBI   37922
CAS Number  51025-85-5

Drug Properties

Molecular Weight  552.31
ALogP  -8.4254
MLogP  2.12
XLogP  -5.372
HDA  16
HBD  11
Rotatable Bonds  21
TPSA  300.76
RO5 Violation  2