Drug Information

Drug ID:  NPD4816
Drug Name:  
Molecular Formula:  C21H36N4O8
Canonical SMILES:  CCCCCCCC(=O)OC[C@H]([C@H]([C@@H]1OC(=C[C@@H]([C@H]1N=C(O)C)NC(=N)N)C(=O)O)OC)O
Standard InCHI:  InChI=1S/C21H36N4O8/c1-4-5-6-7-8-9-16(28)32-11-14(27)18(31-3)19-17(24-12(2)26)13(25-21(22)23)10-15(33-19)20(29)30/h10,13-14,17-19,27H,4-9,11H2,1-3H3,(H,24,26)(H,29,30)(H4,22,23,25)/t13-,14+,17+,18+,19+/m0/s1
Standard InCHIKey:  UKTIJASCFRNWCB-RMIBSVFLSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD4816

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
Remote Similarity 0.6741 NPC245534
Remote Similarity 0.6667 NPC298484
Remote Similarity 0.6667 NPC469895
Remote Similarity 0.6547 NPC471263
Remote Similarity 0.6528 NPC471256
Remote Similarity 0.6497 NPC319334
Remote Similarity 0.6497 NPC317377
Remote Similarity 0.6497 NPC327517
Remote Similarity 0.6497 NPC321485
Remote Similarity 0.6497 NPC322372
Remote Similarity 0.6484 NPC74035
Remote Similarity 0.6471 NPC471261
Remote Similarity 0.6458 NPC318142
Remote Similarity 0.6449 NPC273185
Remote Similarity 0.6418 NPC259586
Remote Similarity 0.637 NPC222481
Remote Similarity 0.637 NPC470621
Remote Similarity 0.6364 NPC39290
Remote Similarity 0.6364 NPC159369
Remote Similarity 0.6331 NPC471262
Remote Similarity 0.6316 NPC147238
Remote Similarity 0.626 NPC467022
Remote Similarity 0.6242 NPC25025
Remote Similarity 0.6209 NPC477519
Remote Similarity 0.6187 NPC314482
Remote Similarity 0.6184 NPC142761
Remote Similarity 0.6183 NPC475918
Remote Similarity 0.6183 NPC471259
Remote Similarity 0.6176 NPC469423
Remote Similarity 0.6149 NPC477400
Remote Similarity 0.6143 NPC314293
Remote Similarity 0.6131 NPC7905
Remote Similarity 0.6131 NPC315652
Remote Similarity 0.6107 NPC322449
Remote Similarity 0.6107 NPC92874
Remote Similarity 0.6107 NPC62845
Remote Similarity 0.6107 NPC189854
Remote Similarity 0.6107 NPC166242
Remote Similarity 0.6096 NPC261730
Remote Similarity 0.6071 NPC473808
Remote Similarity 0.6069 NPC313962
Remote Similarity 0.6063 NPC175614
Remote Similarity 0.6061 NPC10897
Remote Similarity 0.6061 NPC325900
Remote Similarity 0.6058 NPC472536
Remote Similarity 0.6058 NPC103391
Remote Similarity 0.6056 NPC325750
Remote Similarity 0.6056 NPC471255
Remote Similarity 0.6053 NPC477401
Remote Similarity 0.6053 NPC477399
Remote Similarity 0.6042 NPC473249
Remote Similarity 0.6031 NPC314413
Remote Similarity 0.6031 NPC314398
Remote Similarity 0.6031 NPC239705
Remote Similarity 0.6016 NPC292345
Remote Similarity 0.6014 NPC313813
Remote Similarity 0.5986 NPC161644
Remote Similarity 0.5985 NPC5485
Remote Similarity 0.5983 NPC474833
Remote Similarity 0.5969 NPC315170
Remote Similarity 0.5959 NPC469387
Remote Similarity 0.5954 NPC471258
Remote Similarity 0.5942 NPC471645
Remote Similarity 0.594 NPC154601
Remote Similarity 0.594 NPC201128
Remote Similarity 0.5938 NPC471257
Remote Similarity 0.5903 NPC36254
Remote Similarity 0.5867 NPC239252
Remote Similarity 0.5867 NPC473703
Remote Similarity 0.5864 NPC477398
Remote Similarity 0.5862 NPC315058
Remote Similarity 0.5857 NPC271621
Remote Similarity 0.5857 NPC27413
Remote Similarity 0.5857 NPC6531
Remote Similarity 0.5857 NPC59751
Remote Similarity 0.5854 NPC62104
Remote Similarity 0.5854 NPC1390
Remote Similarity 0.585 NPC97861
Remote Similarity 0.5839 NPC314361
Remote Similarity 0.5823 NPC130714
Remote Similarity 0.5816 NPC296361
Remote Similarity 0.5816 NPC235625
Remote Similarity 0.5786 NPC30196
Remote Similarity 0.5782 NPC329919
Remote Similarity 0.5782 NPC477793
Remote Similarity 0.5782 NPC260270
Remote Similarity 0.5778 NPC251330
Remote Similarity 0.5772 NPC120335
Remote Similarity 0.5766 NPC251122
Remote Similarity 0.5758 NPC42320
Remote Similarity 0.5758 NPC188453
Remote Similarity 0.5743 NPC311244
Remote Similarity 0.5743 NPC324722
Remote Similarity 0.5743 NPC198644
Remote Similarity 0.5734 NPC11379
Remote Similarity 0.5732 NPC316244
Remote Similarity 0.5725 NPC476875
Remote Similarity 0.5714 NPC145149
Remote Similarity 0.5714 NPC5719
Remote Similarity 0.5714 NPC22883
Remote Similarity 0.5714 NPC217804
Remote Similarity 0.5714 NPC210377
Remote Similarity 0.5704 NPC271269
Remote Similarity 0.5703 NPC216278
Remote Similarity 0.5697 NPC297145
Remote Similarity 0.5697 NPC197743
Remote Similarity 0.5694 NPC315915
Remote Similarity 0.5694 NPC315188
Remote Similarity 0.5685 NPC204639
Remote Similarity 0.5672 NPC471260
Remote Similarity 0.5656 NPC477487
Remote Similarity 0.5656 NPC474312
Remote Similarity 0.5647 NPC63040
Remote Similarity 0.5643 NPC241597
Remote Similarity 0.5635 NPC240130
Remote Similarity 0.5635 NPC61332
Remote Similarity 0.563 NPC477000
Remote Similarity 0.563 NPC477001
Remote Similarity 0.5616 NPC315783
Remote Similarity 0.5613 NPC473955
Remote Similarity 0.5612 NPC29501
Remote Similarity 0.5612 NPC181510
Remote Similarity 0.5612 NPC168758
Remote Similarity 0.5612 NPC47857
Remote Similarity 0.5611 NPC94862
Remote Similarity 0.5605 NPC247776
Remote Similarity 0.5605 NPC309450
Remote Similarity 0.5605 NPC475266
Remote Similarity 0.5605 NPC71866
Remote Similarity 0.5605 NPC475278
Remote Similarity 0.5605 NPC470886
Remote Similarity 0.5605 NPC304299

Drug Structure

External Identifiers

TTD   DCL000297
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   9847629
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  472.25
ALogP  -3.2237
MLogP  2.45
XLogP  2.299
HDA  12
HBD  6
Rotatable Bonds  23
TPSA  196.78
RO5 Violation  3