Natural Product: NPC313420

Natural Product ID:  NPC313420
Common Name:   (1R,3S)-Amidinomycin
IUPAC Name:   (1R,3S)-3-amino-N-(3-amino-3-iminopropyl)cyclopentane-1-carboxamide
Synonyms:  
Molecular Formula:   C9H18N4O
Standard InCHIKey:  YLJXZSWHZFXCDY-RQJHMYQMSA-N
Standard InCHI:  InChI=1S/C9H18N4O/c10-7-2-1-6(5-7)9(14)13-4-3-8(11)12/h6-7H,1-5,10H2,(H3,11,12)(H,13,14)/t6-,7+/m1/s1
Canonical SMILES:  N[C@H]1CC[C@H](C1)C(=NCCC(=N)N)O
First Find Year:  
Max Developmental Stage:  
Synthetic Gene Cluster:   ;

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO22810 Streptomyces Species Streptomycetaceae Bacteria StreptomeDB*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT32 Organism Mus musculus Mus musculus LD50 = 10 mg/kg 23489622

  Similar Natural Products in NPASS

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

●  The left chart: Distribution of similarity level between NPC313420 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
0.6765 Remote Similarity NPC314510
0.6479 Remote Similarity NPC41429
0.6232 Remote Similarity NPC216415
0.6232 Remote Similarity NPC476537
0.619 Remote Similarity NPC193872
0.6143 Remote Similarity NPC329564
0.6143 Remote Similarity NPC327170
0.6094 Remote Similarity NPC80350
0.6 Remote Similarity NPC321468
0.6 Remote Similarity NPC320598
0.6 Remote Similarity NPC317143
0.6 Remote Similarity NPC327748
0.6 Remote Similarity NPC316826
0.5938 Remote Similarity NPC87359
0.5938 Remote Similarity NPC180402
0.5897 Remote Similarity NPC315897
0.5775 Remote Similarity NPC254541
0.5732 Remote Similarity NPC191774
0.5714 Remote Similarity NPC318260
0.5714 Remote Similarity NPC317147
0.5714 Remote Similarity NPC472579
0.5634 Remote Similarity NPC472578
0.5634 Remote Similarity NPC189301
0.5634 Remote Similarity NPC176164

  Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

●  The left chart: Distribution of similarity level between NPC313420 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
0.6618 Remote Similarity NPD1155 Discontinued
0.629 Remote Similarity NPD379 Clinical (unspecified phase)
0.5897 Remote Similarity NPD1825 Clinical (unspecified phase)
0.5882 Remote Similarity NPD1830 Clinical (unspecified phase)
0.5769 Remote Similarity NPD5386 Phase 2
0.5765 Remote Similarity NPD4829 Discontinued
0.5732 Remote Similarity NPD4278 Clinical (unspecified phase)
0.5696 Remote Similarity NPD1147 Phase 2
0.5692 Remote Similarity NPD362 Phase 1
0.5667 Remote Similarity NPD9453 Phase 3
0.5641 Remote Similarity NPD2702 Phase 1
0.5641 Remote Similarity NPD2704 Phase 3
0.56 Remote Similarity NPD1827 Clinical (unspecified phase)
0.56 Remote Similarity NPD1828 Approved
0.56 Remote Similarity NPD1829 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   160703
ChEMBL   CHEMBL2392458
ZINC  

Physicochemical Properties

Molecular Weight:  198.15
ALogP:  -1.4578
MLogP:  1.9
XLogP:  -0.512
# Rotatable Bonds:  7
Polar Surface Area:  108.48
# H-Bond Aceptor:  5
# H-Bond Donor:  4
# Rings:  1
# Heavy Atoms:  14

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Biological Activities  
Similar NPs/Drugs