Drug Information

Drug ID:  NPD9045
Drug Name:  Tidiacic Arginine
Molecular Formula:  C6H14N4O2.C5H7NO4S
Canonical SMILES:  OC(=O)C1SCC(N1)C(=O)O.NC(=N)NCCC[C@@H](C(=O)O)N
Standard InCHI:  InChI=1S/C6H14N4O2.C5H7NO4S/c7-4(5(11)12)2-1-3-10-6(8)9;7-4(8)2-1-11-3(6-2)5(9)10/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);2-3,6H,1H2,(H,7,8)(H,9,10)/t4-;/m0./s1
Standard InCHIKey:  LUCWYYXUZVULSK-WCCKRBBISA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD9045

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 NPC103130
High Similarity 1.0 NPC226453
High Similarity 0.9667 NPC327985
High Similarity 0.9322 NPC118429
High Similarity 0.9206 NPC133183
High Similarity 0.8923 NPC328457
High Similarity 0.8871 NPC278881
Intermediate Similarity 0.7667 NPC245768
Intermediate Similarity 0.7612 NPC325534
Intermediate Similarity 0.7586 NPC93081
Intermediate Similarity 0.7586 NPC140872
Intermediate Similarity 0.7344 NPC245346
Intermediate Similarity 0.7344 NPC302003
Intermediate Similarity 0.7344 NPC11433
Intermediate Similarity 0.7213 NPC202525
Intermediate Similarity 0.7143 NPC10915
Intermediate Similarity 0.7015 NPC322206
Remote Similarity 0.6974 NPC191774
Remote Similarity 0.6923 NPC278209
Remote Similarity 0.6885 NPC324825
Remote Similarity 0.6885 NPC112890
Remote Similarity 0.6885 NPC316231
Remote Similarity 0.678 NPC327698
Remote Similarity 0.678 NPC118459
Remote Similarity 0.6724 NPC276294
Remote Similarity 0.6719 NPC183845
Remote Similarity 0.6719 NPC279661
Remote Similarity 0.6716 NPC320598
Remote Similarity 0.6716 NPC268927
Remote Similarity 0.6716 NPC276928
Remote Similarity 0.6716 NPC64250
Remote Similarity 0.662 NPC287693
Remote Similarity 0.6575 NPC322274
Remote Similarity 0.6567 NPC176164
Remote Similarity 0.6567 NPC189301
Remote Similarity 0.6562 NPC190184
Remote Similarity 0.6562 NPC197087
Remote Similarity 0.6528 NPC135539
Remote Similarity 0.6528 NPC221764
Remote Similarity 0.6528 NPC196359
Remote Similarity 0.6528 NPC78312
Remote Similarity 0.6515 NPC38463
Remote Similarity 0.6515 NPC325985
Remote Similarity 0.6471 NPC254541
Remote Similarity 0.6471 NPC321536
Remote Similarity 0.6462 NPC60672
Remote Similarity 0.6462 NPC322091
Remote Similarity 0.6447 NPC320221
Remote Similarity 0.6438 NPC81647
Remote Similarity 0.6351 NPC15864
Remote Similarity 0.6349 NPC43204
Remote Similarity 0.6349 NPC226027
Remote Similarity 0.6349 NPC162620
Remote Similarity 0.6349 NPC174246
Remote Similarity 0.6349 NPC84636
Remote Similarity 0.6349 NPC245027
Remote Similarity 0.6349 NPC62045
Remote Similarity 0.6333 NPC40511
Remote Similarity 0.629 NPC101249
Remote Similarity 0.625 NPC137958
Remote Similarity 0.625 NPC273330
Remote Similarity 0.6232 NPC317143
Remote Similarity 0.6232 NPC321468
Remote Similarity 0.6232 NPC327748
Remote Similarity 0.6232 NPC316826
Remote Similarity 0.623 NPC329263
Remote Similarity 0.6176 NPC317147
Remote Similarity 0.6176 NPC318260
Remote Similarity 0.6154 NPC327272
Remote Similarity 0.6143 NPC143722
Remote Similarity 0.6143 NPC327170
Remote Similarity 0.6143 NPC329564
Remote Similarity 0.6129 NPC195448
Remote Similarity 0.6119 NPC322573
Remote Similarity 0.6102 NPC121517
Remote Similarity 0.6102 NPC168375
Remote Similarity 0.6102 NPC326992
Remote Similarity 0.6066 NPC198301
Remote Similarity 0.6066 NPC323974
Remote Similarity 0.6061 NPC274499
Remote Similarity 0.6061 NPC8488
Remote Similarity 0.6061 NPC333075
Remote Similarity 0.6 NPC107224
Remote Similarity 0.5977 NPC304454
Remote Similarity 0.5938 NPC153370
Remote Similarity 0.5915 NPC68974
Remote Similarity 0.5915 NPC177191
Remote Similarity 0.5909 NPC200550
Remote Similarity 0.5909 NPC155156
Remote Similarity 0.5902 NPC291186
Remote Similarity 0.5902 NPC167986
Remote Similarity 0.589 NPC315744
Remote Similarity 0.589 NPC289691
Remote Similarity 0.5882 NPC2801
Remote Similarity 0.5873 NPC297220
Remote Similarity 0.5846 NPC328378
Remote Similarity 0.5843 NPC304455
Remote Similarity 0.5833 NPC273037
Remote Similarity 0.5811 NPC174304
Remote Similarity 0.5811 NPC160661
Remote Similarity 0.5811 NPC325597
Remote Similarity 0.5806 NPC325097
Remote Similarity 0.5806 NPC132307
Remote Similarity 0.5806 NPC126925
Remote Similarity 0.5802 NPC315780
Remote Similarity 0.5789 NPC319046
Remote Similarity 0.5781 NPC136159
Remote Similarity 0.5763 NPC270319
Remote Similarity 0.5735 NPC321118
Remote Similarity 0.5735 NPC316889
Remote Similarity 0.5714 NPC126779
Remote Similarity 0.5698 NPC199072
Remote Similarity 0.5696 NPC315897
Remote Similarity 0.5696 NPC185084
Remote Similarity 0.5672 NPC322946
Remote Similarity 0.5658 NPC222327
Remote Similarity 0.5658 NPC188231
Remote Similarity 0.5652 NPC327831
Remote Similarity 0.5634 NPC190385
Remote Similarity 0.5625 NPC136476
Remote Similarity 0.5625 NPC49952

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  174.11
ALogP  -2.1807
MLogP  1.46
XLogP  -2.924
HDA  6
HBD  5
Rotatable Bonds  9
TPSA  125.22
RO5 Violation  0