Drug Information

Drug ID:  NPD1827
Drug Name:  
Molecular Formula:  C15H28N4O4
Canonical SMILES:  CCC(C(C1[C@H](NC(=N)N)C[C@@H](C1O)C(=O)O)N=C(O)C)CC
Standard InCHI:  InChI=1S/C15H28N4O4/c1-4-8(5-2)12(18-7(3)20)11-10(19-15(16)17)6-9(13(11)21)14(22)23/h8-13,21H,4-6H2,1-3H3,(H,18,20)(H,22,23)(H4,16,17,19)/t9-,10+,11?,12?,13?/m0/s1
Standard InCHIKey:  XRQDFNLINLXZLB-JTARRIQESA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1827

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
Intermediate Similarity 0.7048 NPC304454
Remote Similarity 0.6562 NPC477518
Remote Similarity 0.6449 NPC277918
Remote Similarity 0.6408 NPC316242
Remote Similarity 0.6348 NPC472736
Remote Similarity 0.6346 NPC315535
Remote Similarity 0.6346 NPC315131
Remote Similarity 0.6346 NPC478017
Remote Similarity 0.6148 NPC314686
Remote Similarity 0.6148 NPC268844
Remote Similarity 0.6095 NPC191774
Remote Similarity 0.6014 NPC142761
Remote Similarity 0.6 NPC471258
Remote Similarity 0.598 NPC328457
Remote Similarity 0.5938 NPC241294
Remote Similarity 0.5938 NPC202722
Remote Similarity 0.5938 NPC39041
Remote Similarity 0.5938 NPC471845
Remote Similarity 0.5938 NPC471846
Remote Similarity 0.5931 NPC477519
Remote Similarity 0.5912 NPC261730
Remote Similarity 0.5877 NPC477729
Remote Similarity 0.5859 NPC259586
Remote Similarity 0.5854 NPC471259
Remote Similarity 0.5847 NPC47076
Remote Similarity 0.5847 NPC134504
Remote Similarity 0.584 NPC469389
Remote Similarity 0.584 NPC473994
Remote Similarity 0.584 NPC469388
Remote Similarity 0.584 NPC472737
Remote Similarity 0.5814 NPC470621
Remote Similarity 0.5814 NPC222481
Remote Similarity 0.5789 NPC322966
Remote Similarity 0.5789 NPC203170
Remote Similarity 0.5784 NPC133183
Remote Similarity 0.576 NPC15413
Remote Similarity 0.5745 NPC477400
Remote Similarity 0.5741 NPC473984
Remote Similarity 0.5714 NPC471257
Remote Similarity 0.57 NPC278881
Remote Similarity 0.5693 NPC212106
Remote Similarity 0.5682 NPC475340
Remote Similarity 0.5649 NPC209734
Remote Similarity 0.5603 NPC304455
Remote Similarity 0.56 NPC226453
Remote Similarity 0.56 NPC313420
Remote Similarity 0.56 NPC241394
Remote Similarity 0.56 NPC103130

Drug Structure

External Identifiers

TTD   DCL000839
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   23724885
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  328.21
ALogP  -2.4793
MLogP  2.23
XLogP  1.638
HDA  8
HBD  6
Rotatable Bonds  15
TPSA  152.02
RO5 Violation  1