Drug Information

Drug ID:  NPD5796
Drug Name:  
Molecular Formula:  C23H45N5O14
Canonical SMILES:  OC[C@H]1OC([C@@H]([C@@H]1O[C@H]1O[C@@H](CN)[C@H]([C@@H]([C@H]1N)O)O)O)O[C@@H]1[C@@H](O)[C@H](N)C[C@@H](C1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1N)O)O)N
Standard InCHI:  InChI=1S/C23H45N5O14/c24-2-7-13(32)15(34)10(27)21(37-7)41-19-9(4-30)39-23(17(19)36)42-20-12(31)5(25)1-6(26)18(20)40-22-11(28)16(35)14(33)8(3-29)38-22/h5-23,29-36H,1-4,24-28H2/t5-,6+,7+,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18?,19-,20-,21-,22-,23?/m1/s1
Standard InCHIKey:  UOZODPSAJZTQNH-QGSSWKKLSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD5796

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 NPC195969
High Similarity 1.0 NPC176381
High Similarity 0.9759 NPC214376
High Similarity 0.9759 NPC314408
High Similarity 0.9759 NPC123746
High Similarity 0.9759 NPC477060
High Similarity 0.9759 NPC43850
High Similarity 0.9759 NPC314007
High Similarity 0.9651 NPC315334
High Similarity 0.9639 NPC313552
High Similarity 0.9157 NPC263058
High Similarity 0.9036 NPC315969
High Similarity 0.9 NPC330590
High Similarity 0.8617 NPC315036
High Similarity 0.8571 NPC318258
Intermediate Similarity 0.8421 NPC471628
Intermediate Similarity 0.8421 NPC56298
Intermediate Similarity 0.7864 NPC57436
Intermediate Similarity 0.7864 NPC121479
Intermediate Similarity 0.7717 NPC306838
Intermediate Similarity 0.7624 NPC221148
Intermediate Similarity 0.7447 NPC470282
Intermediate Similarity 0.7416 NPC316807
Intermediate Similarity 0.7349 NPC322801
Intermediate Similarity 0.7349 NPC129100
Intermediate Similarity 0.7349 NPC291650
Intermediate Similarity 0.7333 NPC70574
Intermediate Similarity 0.7333 NPC100204
Intermediate Similarity 0.7333 NPC83248
Intermediate Similarity 0.7315 NPC241597
Intermediate Similarity 0.7283 NPC165119
Intermediate Similarity 0.7222 NPC98750
Intermediate Similarity 0.7174 NPC271772
Intermediate Similarity 0.7174 NPC36927
Intermediate Similarity 0.7105 NPC94319
Remote Similarity 0.697 NPC328646
Remote Similarity 0.6882 NPC471420
Remote Similarity 0.6771 NPC192025
Remote Similarity 0.6771 NPC125253
Remote Similarity 0.6771 NPC253975
Remote Similarity 0.6701 NPC83839
Remote Similarity 0.6667 NPC150557
Remote Similarity 0.6667 NPC470284
Remote Similarity 0.6606 NPC317534
Remote Similarity 0.6517 NPC327486
Remote Similarity 0.6517 NPC223174
Remote Similarity 0.6517 NPC327753
Remote Similarity 0.6346 NPC470283
Remote Similarity 0.6311 NPC208537
Remote Similarity 0.6311 NPC270005
Remote Similarity 0.631 NPC34877
Remote Similarity 0.631 NPC290179
Remote Similarity 0.6293 NPC313813
Remote Similarity 0.625 NPC20035
Remote Similarity 0.6211 NPC314772
Remote Similarity 0.6211 NPC314968
Remote Similarity 0.6161 NPC59589
Remote Similarity 0.6147 NPC188453
Remote Similarity 0.6147 NPC42320
Remote Similarity 0.6118 NPC317023
Remote Similarity 0.61 NPC476523
Remote Similarity 0.6092 NPC17455
Remote Similarity 0.6036 NPC314413
Remote Similarity 0.6036 NPC314398
Remote Similarity 0.6036 NPC239705
Remote Similarity 0.6022 NPC474468
Remote Similarity 0.6 NPC244539
Remote Similarity 0.6 NPC472025
Remote Similarity 0.5982 NPC62845
Remote Similarity 0.5982 NPC166242
Remote Similarity 0.5982 NPC322449
Remote Similarity 0.5982 NPC189854
Remote Similarity 0.5982 NPC92874
Remote Similarity 0.5938 NPC313762
Remote Similarity 0.5929 NPC10897
Remote Similarity 0.5929 NPC325900
Remote Similarity 0.5904 NPC67660
Remote Similarity 0.5904 NPC130683
Remote Similarity 0.5904 NPC145112
Remote Similarity 0.5904 NPC157514
Remote Similarity 0.5904 NPC323361
Remote Similarity 0.5904 NPC269166
Remote Similarity 0.5904 NPC242073
Remote Similarity 0.5904 NPC246558
Remote Similarity 0.5904 NPC107914
Remote Similarity 0.5904 NPC58629
Remote Similarity 0.5904 NPC165198
Remote Similarity 0.5904 NPC89145
Remote Similarity 0.5897 NPC314306
Remote Similarity 0.5887 NPC68327
Remote Similarity 0.5833 NPC303727
Remote Similarity 0.5795 NPC472026
Remote Similarity 0.5795 NPC477755
Remote Similarity 0.5795 NPC477757
Remote Similarity 0.5795 NPC477763
Remote Similarity 0.5795 NPC477750
Remote Similarity 0.5795 NPC477762
Remote Similarity 0.5795 NPC477753
Remote Similarity 0.5778 NPC6848
Remote Similarity 0.5745 NPC476694
Remote Similarity 0.5745 NPC28959
Remote Similarity 0.5745 NPC476695
Remote Similarity 0.5745 NPC137554
Remote Similarity 0.5745 NPC255535
Remote Similarity 0.5745 NPC299603
Remote Similarity 0.5745 NPC476696
Remote Similarity 0.5745 NPC285014
Remote Similarity 0.5726 NPC139857
Remote Similarity 0.5714 NPC315980
Remote Similarity 0.5701 NPC61894
Remote Similarity 0.5701 NPC475603
Remote Similarity 0.5663 NPC326533
Remote Similarity 0.5652 NPC475918
Remote Similarity 0.5638 NPC475694
Remote Similarity 0.5638 NPC473710
Remote Similarity 0.5635 NPC75839
Remote Similarity 0.5632 NPC219040

Drug Structure

External Identifiers

TTD   DIB007686
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   56842139
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  615.30
ALogP  -9.0195
MLogP  1.9
XLogP  -6.847
HDA  19
HBD  13
Rotatable Bonds  22
TPSA  347.32
RO5 Violation  2