Drug Information

Drug ID:  NPD3731
Drug Name:  Sisomicin
Molecular Formula:  C19H37N5O7
Canonical SMILES:  NCC1=CC[C@H]([C@H](O1)O[C@@H]1[C@@H](N)C[C@H]([C@@H]([C@H]1O)O[C@H]1OC[C@]([C@@H]([C@H]1O)NC)(C)O)N)N
Standard InCHI:  InChI=1S/C19H37N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h3,9-18,24-27H,4-7,20-23H2,1-2H3/t9-,10+,11-,12+,13-,14-,15+,16-,17-,18-,19+/m1/s1
Standard InCHIKey:  URWAJWIAIPFPJE-YFMIWBNJSA-N
Max Developmental Stage:  Phase 3
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD3731

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 NPC241597
Intermediate Similarity 0.8318 NPC471628
Intermediate Similarity 0.8318 NPC56298
Intermediate Similarity 0.7705 NPC20035
Intermediate Similarity 0.7658 NPC315036
Intermediate Similarity 0.7453 NPC43850
Intermediate Similarity 0.7453 NPC477060
Intermediate Similarity 0.7453 NPC314408
Intermediate Similarity 0.7453 NPC123746
Intermediate Similarity 0.7453 NPC314007
Intermediate Similarity 0.7373 NPC121479
Intermediate Similarity 0.7373 NPC57436
Intermediate Similarity 0.7315 NPC195969
Intermediate Similarity 0.7315 NPC176381
Intermediate Similarity 0.7308 NPC263058
Intermediate Similarity 0.729 NPC214376
Intermediate Similarity 0.7212 NPC315969
Intermediate Similarity 0.7196 NPC313552
Intermediate Similarity 0.7143 NPC330590
Intermediate Similarity 0.7117 NPC315334
Intermediate Similarity 0.7107 NPC314306
Intermediate Similarity 0.7009 NPC221148
Remote Similarity 0.6864 NPC55336
Remote Similarity 0.6833 NPC315426
Remote Similarity 0.6744 NPC94319
Remote Similarity 0.6557 NPC319537
Remote Similarity 0.6557 NPC313272
Remote Similarity 0.6542 NPC318258
Remote Similarity 0.6525 NPC315170
Remote Similarity 0.6475 NPC475918
Remote Similarity 0.6429 NPC306838
Remote Similarity 0.6403 NPC297058
Remote Similarity 0.6389 NPC70574
Remote Similarity 0.6372 NPC470282
Remote Similarity 0.6296 NPC98750
Remote Similarity 0.6293 NPC61894
Remote Similarity 0.6293 NPC475603
Remote Similarity 0.6279 NPC313813
Remote Similarity 0.6273 NPC36927
Remote Similarity 0.6273 NPC271772
Remote Similarity 0.6269 NPC296686
Remote Similarity 0.6241 NPC471262
Remote Similarity 0.6239 NPC100204
Remote Similarity 0.6239 NPC83248
Remote Similarity 0.623 NPC477198
Remote Similarity 0.6216 NPC165119
Remote Similarity 0.6131 NPC163783
Remote Similarity 0.6119 NPC469943
Remote Similarity 0.6103 NPC471263
Remote Similarity 0.6036 NPC471420
Remote Similarity 0.6 NPC316807
Remote Similarity 0.6 NPC25455
Remote Similarity 0.6 NPC15249
Remote Similarity 0.5985 NPC315058
Remote Similarity 0.5971 NPC313962
Remote Similarity 0.5957 NPC122819
Remote Similarity 0.5956 NPC471255
Remote Similarity 0.5932 NPC242503
Remote Similarity 0.5932 NPC74672
Remote Similarity 0.5932 NPC139782
Remote Similarity 0.5932 NPC209047
Remote Similarity 0.5932 NPC43074
Remote Similarity 0.5923 NPC1111
Remote Similarity 0.5923 NPC261750
Remote Similarity 0.5917 NPC192066
Remote Similarity 0.5917 NPC70323
Remote Similarity 0.5917 NPC262312
Remote Similarity 0.5917 NPC35269
Remote Similarity 0.5917 NPC17290
Remote Similarity 0.5917 NPC3568
Remote Similarity 0.5917 NPC256570
Remote Similarity 0.5917 NPC23454
Remote Similarity 0.5915 NPC150057
Remote Similarity 0.5915 NPC147753
Remote Similarity 0.5897 NPC470284
Remote Similarity 0.5882 NPC473604
Remote Similarity 0.5882 NPC478138
Remote Similarity 0.5882 NPC111567
Remote Similarity 0.5882 NPC186840
Remote Similarity 0.5882 NPC473581
Remote Similarity 0.5882 NPC263545
Remote Similarity 0.5882 NPC282705
Remote Similarity 0.5882 NPC309898
Remote Similarity 0.5882 NPC182632
Remote Similarity 0.5882 NPC473950
Remote Similarity 0.5882 NPC328646
Remote Similarity 0.5882 NPC15851
Remote Similarity 0.5882 NPC475125
Remote Similarity 0.5868 NPC119225
Remote Similarity 0.5868 NPC476261
Remote Similarity 0.5868 NPC470382
Remote Similarity 0.5868 NPC471635
Remote Similarity 0.5868 NPC25033
Remote Similarity 0.5865 NPC129100
Remote Similarity 0.5865 NPC322801
Remote Similarity 0.5865 NPC291650
Remote Similarity 0.5856 NPC150557
Remote Similarity 0.582 NPC8098
Remote Similarity 0.582 NPC183449
Remote Similarity 0.582 NPC45313
Remote Similarity 0.582 NPC197294
Remote Similarity 0.5806 NPC225978
Remote Similarity 0.5806 NPC206711
Remote Similarity 0.5806 NPC255175
Remote Similarity 0.5806 NPC271207
Remote Similarity 0.5802 NPC60432
Remote Similarity 0.5797 NPC313333
Remote Similarity 0.5797 NPC314451
Remote Similarity 0.5797 NPC313342
Remote Similarity 0.5797 NPC314512
Remote Similarity 0.5797 NPC68327
Remote Similarity 0.5797 NPC75839
Remote Similarity 0.5789 NPC30196
Remote Similarity 0.5789 NPC20072
Remote Similarity 0.5785 NPC54961
Remote Similarity 0.5785 NPC156782
Remote Similarity 0.5785 NPC157353
Remote Similarity 0.5785 NPC158445
Remote Similarity 0.5785 NPC282088
Remote Similarity 0.5781 NPC317534
Remote Similarity 0.5778 NPC67917
Remote Similarity 0.5778 NPC477515
Remote Similarity 0.5778 NPC314268
Remote Similarity 0.5778 NPC313802
Remote Similarity 0.5776 NPC73166
Remote Similarity 0.5775 NPC139585
Remote Similarity 0.5775 NPC475472
Remote Similarity 0.5766 NPC139857
Remote Similarity 0.5764 NPC471256
Remote Similarity 0.5753 NPC287885
Remote Similarity 0.5752 NPC100697
Remote Similarity 0.5746 NPC6531
Remote Similarity 0.5745 NPC315387
Remote Similarity 0.5745 NPC316205
Remote Similarity 0.5734 NPC119794
Remote Similarity 0.5734 NPC73829
Remote Similarity 0.5727 NPC3094
Remote Similarity 0.5714 NPC314282
Remote Similarity 0.5694 NPC76999
Remote Similarity 0.5691 NPC189629
Remote Similarity 0.5676 NPC229655
Remote Similarity 0.5667 NPC69176
Remote Similarity 0.5667 NPC141669
Remote Similarity 0.5667 NPC284625
Remote Similarity 0.5656 NPC470283
Remote Similarity 0.5655 NPC280941
Remote Similarity 0.5655 NPC75318
Remote Similarity 0.5655 NPC235772
Remote Similarity 0.5645 NPC475646
Remote Similarity 0.5625 NPC322449
Remote Similarity 0.5625 NPC477001
Remote Similarity 0.5625 NPC477000
Remote Similarity 0.5625 NPC92874
Remote Similarity 0.5625 NPC189854
Remote Similarity 0.5625 NPC166242
Remote Similarity 0.5625 NPC62845
Remote Similarity 0.562 NPC208537
Remote Similarity 0.562 NPC270005
Remote Similarity 0.5616 NPC145899
Remote Similarity 0.5614 NPC207657
Remote Similarity 0.5612 NPC314629
Remote Similarity 0.5612 NPC315783
Remote Similarity 0.5608 NPC180770
Remote Similarity 0.5606 NPC29501
Remote Similarity 0.5605 NPC476742
Remote Similarity 0.56 NPC475266
Remote Similarity 0.56 NPC475278
Remote Similarity 0.56 NPC304299
Remote Similarity 0.56 NPC247776
Remote Similarity 0.56 NPC309450

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  447.27
ALogP  -5.2874
MLogP  2.23
XLogP  -3.628
HDA  12
HBD  8
Rotatable Bonds  15
TPSA  213.72
RO5 Violation  2