Natural Product: NPC328779

Natural Product ID:  NPC328779
Common Name:   Cystetine Triphosphate
IUPAC Name:   [[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Synonyms:   Cystetine Triphosphate
Molecular Formula:   C9H16N3O14P3
Standard InCHIKey:  PCDQPRRSZKQHHS-XVFCMESISA-N
Standard InCHI:  InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
Canonical SMILES:  O[C@@H]1[C@@H](COP(=O)(OP(=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1ccc(=N)nc1O
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
NPO1797 Homo sapiens Species Hominidae Eukaryota cytoplasm PMID[4025817]
NPO20338 Mus musculus Species Muridae Eukaryota PMID[19425150]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria PMID[21988831]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT4216 Individual Protein Thymidine kinase, cytosolic Cricetulus griseus Activity = 15 % 458818
NPT1755 Individual Protein Thymidine kinase, cytosolic Homo sapiens Activity = 21 % 458818
NPT4863 Individual Protein Thymidine kinase, mitochondrial Homo sapiens Activity = 79 % 458818
NPT6187 Individual Protein Glucose-1-phosphate cytidylyltransferase Salmonella typhi Ki = 35000 nM 26230724

  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 NPC328779 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
0.9888 High Similarity NPC120887
0.978 High Similarity NPC328914
0.9775 High Similarity NPC280946
0.9775 High Similarity NPC6166
0.9775 High Similarity NPC226769
0.9663 High Similarity NPC329384
0.9451 High Similarity NPC90240
0.8989 High Similarity NPC62927
0.8989 High Similarity NPC190334
0.8652 High Similarity NPC229249
0.8144 Intermediate Similarity NPC283698
0.8144 Intermediate Similarity NPC73765
0.8085 Intermediate Similarity NPC328806
0.8041 Intermediate Similarity NPC36985
0.8041 Intermediate Similarity NPC17892
0.7835 Intermediate Similarity NPC322594
0.7835 Intermediate Similarity NPC320249
0.7732 Intermediate Similarity NPC324390
0.7547 Intermediate Similarity NPC329277
0.7426 Intermediate Similarity NPC317639
0.7407 Intermediate Similarity NPC155087
0.7407 Intermediate Similarity NPC149843
0.732 Intermediate Similarity NPC43246
0.732 Intermediate Similarity NPC89051
0.7157 Intermediate Similarity NPC324516
0.7157 Intermediate Similarity NPC318166
0.7154 Intermediate Similarity NPC318142
0.7143 Intermediate Similarity NPC315806
0.71 Intermediate Similarity NPC315063
0.701 Intermediate Similarity NPC106780
0.6961 Remote Similarity NPC327344
0.6957 Remote Similarity NPC313813
0.67 Remote Similarity NPC325723
0.6569 Remote Similarity NPC163352
0.6569 Remote Similarity NPC210456
0.6504 Remote Similarity NPC284651
0.6392 Remote Similarity NPC329077
0.6289 Remote Similarity NPC469972
0.6275 Remote Similarity NPC112842
0.6275 Remote Similarity NPC71339
0.6132 Remote Similarity NPC171116
0.6 Remote Similarity NPC325902
0.5857 Remote Similarity NPC64705
0.5857 Remote Similarity NPC232408
0.5814 Remote Similarity NPC315058
0.5786 Remote Similarity NPC177169
0.5786 Remote Similarity NPC317746
0.5748 Remote Similarity NPC245534
0.5726 Remote Similarity NPC314398
0.5726 Remote Similarity NPC314413
0.5726 Remote Similarity NPC239705
0.5714 Remote Similarity NPC318590
0.5714 Remote Similarity NPC211820
0.5714 Remote Similarity NPC251233
0.5682 Remote Similarity NPC313962
0.5678 Remote Similarity NPC92874
0.5678 Remote Similarity NPC322449
0.5678 Remote Similarity NPC166242
0.5678 Remote Similarity NPC189854
0.5678 Remote Similarity NPC62845
0.563 Remote Similarity NPC325900
0.563 Remote Similarity NPC10897

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC328779 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
0.978 High Similarity NPD1454 Phase 3
0.978 High Similarity NPD1455 Phase 3
0.9072 High Similarity NPD6946 Approved
0.8989 High Similarity NPD9604 Approved
0.8989 High Similarity NPD9602 Phase 3
0.8989 High Similarity NPD9603 Phase 3
0.8652 High Similarity NPD9601 Approved
0.8602 High Similarity NPD9585 Discontinued
0.8476 Intermediate Similarity NPD3138 Phase 3
0.8396 Intermediate Similarity NPD3139 Phase 3
0.8315 Intermediate Similarity NPD9600 Approved
0.828 Intermediate Similarity NPD9553 Approved
0.828 Intermediate Similarity NPD9554 Approved
0.828 Intermediate Similarity NPD301 Discontinued
0.8247 Intermediate Similarity NPD514 Clinical (unspecified phase)
0.8211 Intermediate Similarity NPD6943 Clinical (unspecified phase)
0.8144 Intermediate Similarity NPD9639 Clinical (unspecified phase)
0.8132 Intermediate Similarity NPD9572 Clinical (unspecified phase)
0.8105 Intermediate Similarity NPD267 Discontinued
0.8022 Intermediate Similarity NPD9573 Phase 2
0.7857 Intermediate Similarity NPD215 Discontinued
0.7778 Intermediate Similarity NPD6948 Phase 3
0.7766 Intermediate Similarity NPD9555 Phase 2
0.7692 Intermediate Similarity NPD9427 Approved
0.7619 Intermediate Similarity NPD3128 Phase 3
0.7549 Intermediate Similarity NPD192 Phase 2
0.7547 Intermediate Similarity NPD3129 Phase 3
0.7524 Intermediate Similarity NPD4743 Phase 2
0.75 Intermediate Similarity NPD7651 Approved
0.7431 Intermediate Similarity NPD1804 Phase 2
0.7431 Intermediate Similarity NPD1805 Phase 2
0.7383 Intermediate Similarity NPD1428 Phase 2
0.7363 Intermediate Similarity NPD9407 Approved
0.732 Intermediate Similarity NPD9581 Clinical (unspecified phase)
0.732 Intermediate Similarity NPD9580 Clinical (unspecified phase)
0.7312 Intermediate Similarity NPD9403 Discontinued
0.7212 Intermediate Similarity NPD3121 Phase 2
0.7143 Intermediate Similarity NPD9653 Clinical (unspecified phase)
0.7129 Intermediate Similarity NPD285 Discontinued
0.7053 Intermediate Similarity NPD9429 Discontinued
0.7043 Intermediate Similarity NPD6935 Phase 3
0.7043 Intermediate Similarity NPD6936 Clinical (unspecified phase)
0.7033 Intermediate Similarity NPD9405 Approved
0.699 Remote Similarity NPD1706 Clinical (unspecified phase)
0.6944 Remote Similarity NPD1061 Clinical (unspecified phase)
0.6881 Remote Similarity NPD2633 Phase 1
0.6869 Remote Similarity NPD9557 Clinical (unspecified phase)
0.6857 Remote Similarity NPD762 Discontinued
0.6733 Remote Similarity NPD1760 Approved
0.6731 Remote Similarity NPD1686 Approved
0.6729 Remote Similarity NPD5789 Clinical (unspecified phase)
0.6667 Remote Similarity NPD9372 Phase 2
0.6637 Remote Similarity NPD6693 Phase 3
0.6636 Remote Similarity NPD244 Clinical (unspecified phase)
0.6555 Remote Similarity NPD6918 Phase 1
0.6542 Remote Similarity NPD2621 Clinical (unspecified phase)
0.6538 Remote Similarity NPD9565 Discontinued
0.6465 Remote Similarity NPD9556 Approved
0.6442 Remote Similarity NPD755 Phase 3
0.6415 Remote Similarity NPD279 Clinical (unspecified phase)
0.641 Remote Similarity NPD7914 Suspended
0.64 Remote Similarity NPD2691 Clinical (unspecified phase)
0.64 Remote Similarity NPD9561 Approved
0.64 Remote Similarity NPD9560 Approved
0.6364 Remote Similarity NPD223 Clinical (unspecified phase)
0.6337 Remote Similarity NPD9559 Phase 1
0.6337 Remote Similarity NPD9546 Phase 2
0.633 Remote Similarity NPD502 Approved
0.63 Remote Similarity NPD9558 Phase 3
0.6289 Remote Similarity NPD9370 Approved
0.6283 Remote Similarity NPD3161 Clinical (unspecified phase)
0.6275 Remote Similarity NPD9533 Phase 2
0.6275 Remote Similarity NPD280 Approved
0.6263 Remote Similarity NPD9369 Clinical (unspecified phase)
0.625 Remote Similarity NPD241 Discontinued
0.6154 Remote Similarity NPD9562 Discovery
0.6154 Remote Similarity NPD240 Phase 3
0.6154 Remote Similarity NPD284 Phase 1
0.6154 Remote Similarity NPD170 Approved
0.6132 Remote Similarity NPD841 Approved
0.6074 Remote Similarity NPD7761 Suspended
0.6055 Remote Similarity NPD501 Phase 1
0.6034 Remote Similarity NPD1385 Discontinued
0.6019 Remote Similarity NPD9529 Phase 1
0.5962 Remote Similarity NPD238 Clinical (unspecified phase)
0.5962 Remote Similarity NPD239 Phase 2
0.5922 Remote Similarity NPD9534 Phase 2
0.5922 Remote Similarity NPD9535 Phase 2
0.5887 Remote Similarity NPD7756 Clinical (unspecified phase)
0.5872 Remote Similarity NPD251 Approved
0.5758 Remote Similarity NPD9347 Approved
0.5758 Remote Similarity NPD9346 Approved
0.5755 Remote Similarity NPD9654 Phase 2
0.5638 Remote Similarity NPD9211 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   6176
ChEMBL   CHEMBL223533
ZINC  

Physicochemical Properties

Molecular Weight:  482.98
ALogP:  -2.8837
MLogP:  0.25
XLogP:  -4.722
# Rotatable Bonds:  15
Polar Surface Area:  298.62
# H-Bond Aceptor:  17
# H-Bond Donor:  8
# Rings:  2
# Heavy Atoms:  29

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Similar NPs/Drugs