Drug Information

Drug ID:  NPD9232
Drug Name:  Tilarginine
Molecular Formula:  C7H16N4O2
Canonical SMILES:  CNC(=N)NCCCC(C(=O)O)N
Standard InCHI:  "InChI=1S/C7H16N4O2/c1-10-7(9)11-4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11)"
Standard InCHIKey:  NTNWOCRCBQPEKQ-UHFFFAOYSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD9232

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.


  Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level Similarity Score Natural Product ID
High Similarity 1.0 NPC38059
High Similarity 1.0 NPC608429
High Similarity 0.9697 NPC478501
High Similarity 0.9697 NPC611659
Intermediate Similarity 0.7941 NPC226453
Intermediate Similarity 0.7941 NPC103130
Intermediate Similarity 0.7941 NPC211895
Intermediate Similarity 0.7941 NPC611844
Intermediate Similarity 0.7805 NPC479618
Intermediate Similarity 0.7805 NPC603984
Remote Similarity 0.6744 NPC588316
Remote Similarity 0.6579 NPC278881
Remote Similarity 0.6486 NPC118429
Remote Similarity 0.6486 NPC120635
Remote Similarity 0.5854 NPC327985
Remote Similarity 0.5854 NPC142284
Remote Similarity 0.5854 NPC133183
Remote Similarity 0.5854 NPC603044
Remote Similarity 0.561 NPC53738
Remote Similarity 0.5588 NPC282102
Remote Similarity 0.5588 NPC292996
Remote Similarity 0.5435 NPC609170
Remote Similarity 0.5333 NPC108358
Remote Similarity 0.5333 NPC331434
Remote Similarity 0.5333 NPC602198
Remote Similarity 0.5238 NPC478850
Remote Similarity 0.5238 NPC609636

Drug Structure

External Identifiers

TTD  
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   0
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  188.13
ALogP  -2.0784
MLogP  1.57
XLogP  -2.461
HDA  6
HBD  5
Rotatable Bonds  10
TPSA  111.23
RO5 Violation  0