Natural Product: NPC329384

Natural Product ID:  NPC329384
Common Name:   Deoxycytidine Triphosphate
IUPAC Name:   [[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Synonyms:   2'-Deoxycytidine 5'-Triphosphate; Deoxycytidine Triphosphate
Molecular Formula:   C9H16N3O13P3
Standard InCHIKey:  RGWHQCVHVJXOKC-SHYZEUOFSA-N
Standard InCHI:  InChI=1S/C9H16N3O13P3/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H,20,21)(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1
Canonical SMILES:  O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(OP(=O)(O)O)O)O)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 DOI[10.1038/nbt.2488]
NPO1797 Homo sapiens Species Hominidae Eukaryota blood PMID[7877593]
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
NPT26 Individual Protein Reverse transcriptase Human immunodeficiency virus 1 Kd = 1140 nM 17967907
NPT2 Others Unspecified Kd = 2490 nM 17967907
NPT2 Others Unspecified Kd = 1230 nM 17967907
NPT2 Others Unspecified Kd = 2990 nM 17967907
NPT2 Others Unspecified Kd = 2510 nM 17967907
NPT26 Individual Protein Reverse transcriptase Human immunodeficiency virus 1 Ratio = 1.07 17967907
NPT2 Others Unspecified Ratio = 0.53 17967907
NPT2 Others Unspecified Ratio = 1.06 17967907
NPT2 Others Unspecified Ratio = 0.44 17967907
NPT2 Others Unspecified Ratio = 0.58 17967907
NPT26 Individual Protein Reverse transcriptase Human immunodeficiency virus 1 Activity = 1.2 /s 19596885
NPT26 Individual Protein Reverse transcriptase Human immunodeficiency virus 1 Kd = 1100 nM 19596885
NPT26 Individual Protein Reverse transcriptase Human immunodeficiency virus 1 Ratio = 1.1 /uM/s 19596885
NPT4216 Individual Protein Thymidine kinase, cytosolic Cricetulus griseus Inhibition = 27 % 458818
NPT1755 Individual Protein Thymidine kinase, cytosolic Homo sapiens Inhibition = 15 % 458818
NPT4863 Individual Protein Thymidine kinase, mitochondrial Homo sapiens Inhibition = 82 % 458818

  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 NPC329384 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
0.9663 High Similarity NPC328779
0.9551 High Similarity NPC120887
0.9451 High Similarity NPC328914
0.9438 High Similarity NPC6166
0.9438 High Similarity NPC226769
0.9438 High Similarity NPC280946
0.9121 High Similarity NPC90240
0.8953 High Similarity NPC229249
0.8652 High Similarity NPC190334
0.8652 High Similarity NPC62927
0.8085 Intermediate Similarity NPC322594
0.8085 Intermediate Similarity NPC320249
0.7979 Intermediate Similarity NPC324390
0.7835 Intermediate Similarity NPC283698
0.7835 Intermediate Similarity NPC73765
0.7766 Intermediate Similarity NPC328806
0.7732 Intermediate Similarity NPC36985
0.7732 Intermediate Similarity NPC17892
0.7374 Intermediate Similarity NPC324516
0.7374 Intermediate Similarity NPC318166
0.7264 Intermediate Similarity NPC329277
0.7234 Intermediate Similarity NPC106780
0.7172 Intermediate Similarity NPC327344
0.713 Intermediate Similarity NPC155087
0.713 Intermediate Similarity NPC149843
0.7129 Intermediate Similarity NPC317639
0.701 Intermediate Similarity NPC43246
0.701 Intermediate Similarity NPC89051
0.6911 Remote Similarity NPC318142
0.6907 Remote Similarity NPC325723
0.6813 Remote Similarity NPC315806
0.68 Remote Similarity NPC315063
0.6696 Remote Similarity NPC313813
0.6489 Remote Similarity NPC469972
0.6465 Remote Similarity NPC71339
0.6465 Remote Similarity NPC112842
0.6311 Remote Similarity NPC171116
0.6275 Remote Similarity NPC163352
0.6275 Remote Similarity NPC210456
0.626 Remote Similarity NPC284651
0.6186 Remote Similarity NPC325902
0.6082 Remote Similarity NPC329077
0.576 Remote Similarity NPC245534
0.5683 Remote Similarity NPC317746
0.5643 Remote Similarity NPC232408
0.5643 Remote Similarity NPC64705
0.5631 Remote Similarity NPC319753
0.5612 Remote Similarity NPC318590

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC329384 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
0.9451 High Similarity NPD1455 Phase 3
0.9451 High Similarity NPD1454 Phase 3
0.8953 High Similarity NPD9601 Approved
0.8763 High Similarity NPD6946 Approved
0.8652 High Similarity NPD9603 Phase 3
0.8652 High Similarity NPD9602 Phase 3
0.8652 High Similarity NPD9604 Approved
0.8605 High Similarity NPD9600 Approved
0.8556 High Similarity NPD9553 Approved
0.8556 High Similarity NPD9554 Approved
0.8409 Intermediate Similarity NPD9572 Clinical (unspecified phase)
0.837 Intermediate Similarity NPD267 Discontinued
0.8352 Intermediate Similarity NPD301 Discontinued
0.8295 Intermediate Similarity NPD9573 Phase 2
0.828 Intermediate Similarity NPD9585 Discontinued
0.819 Intermediate Similarity NPD3138 Phase 3
0.8113 Intermediate Similarity NPD3139 Phase 3
0.8105 Intermediate Similarity NPD215 Discontinued
0.8022 Intermediate Similarity NPD9555 Phase 2
0.7938 Intermediate Similarity NPD514 Clinical (unspecified phase)
0.7895 Intermediate Similarity NPD6943 Clinical (unspecified phase)
0.7835 Intermediate Similarity NPD9639 Clinical (unspecified phase)
0.7778 Intermediate Similarity NPD192 Phase 2
0.7653 Intermediate Similarity NPD6948 Phase 3
0.7556 Intermediate Similarity NPD9427 Approved
0.7429 Intermediate Similarity NPD1428 Phase 2
0.7426 Intermediate Similarity NPD3121 Phase 2
0.7333 Intermediate Similarity NPD3128 Phase 3
0.7273 Intermediate Similarity NPD9405 Approved
0.7264 Intermediate Similarity NPD3129 Phase 3
0.7238 Intermediate Similarity NPD4743 Phase 2
0.7212 Intermediate Similarity NPD7651 Approved
0.7174 Intermediate Similarity NPD9403 Discontinued
0.7172 Intermediate Similarity NPD285 Discontinued
0.7156 Intermediate Similarity NPD1805 Phase 2
0.7156 Intermediate Similarity NPD1804 Phase 2
0.7083 Intermediate Similarity NPD9557 Clinical (unspecified phase)
0.7075 Intermediate Similarity NPD2633 Phase 1
0.7059 Intermediate Similarity NPD762 Discontinued
0.7033 Intermediate Similarity NPD9407 Approved
0.701 Intermediate Similarity NPD9581 Clinical (unspecified phase)
0.701 Intermediate Similarity NPD9580 Clinical (unspecified phase)
0.6923 Remote Similarity NPD5789 Clinical (unspecified phase)
0.6863 Remote Similarity NPD1706 Clinical (unspecified phase)
0.6818 Remote Similarity NPD6693 Phase 3
0.6813 Remote Similarity NPD9653 Clinical (unspecified phase)
0.6783 Remote Similarity NPD6935 Phase 3
0.6783 Remote Similarity NPD6936 Clinical (unspecified phase)
0.6737 Remote Similarity NPD9429 Discontinued
0.6724 Remote Similarity NPD6918 Phase 1
0.6667 Remote Similarity NPD1061 Clinical (unspecified phase)
0.6667 Remote Similarity NPD9556 Approved
0.66 Remote Similarity NPD1760 Approved
0.6598 Remote Similarity NPD9561 Approved
0.6598 Remote Similarity NPD9560 Approved
0.6598 Remote Similarity NPD2691 Clinical (unspecified phase)
0.6571 Remote Similarity NPD2621 Clinical (unspecified phase)
0.6569 Remote Similarity NPD9565 Discontinued
0.6531 Remote Similarity NPD9559 Phase 1
0.6531 Remote Similarity NPD9546 Phase 2
0.6526 Remote Similarity NPD9372 Phase 2
0.6489 Remote Similarity NPD9370 Approved
0.6465 Remote Similarity NPD9533 Phase 2
0.6465 Remote Similarity NPD280 Approved
0.6442 Remote Similarity NPD1686 Approved
0.6364 Remote Similarity NPD244 Clinical (unspecified phase)
0.6337 Remote Similarity NPD170 Approved
0.6337 Remote Similarity NPD9562 Discovery
0.6337 Remote Similarity NPD240 Phase 3
0.6311 Remote Similarity NPD841 Approved
0.6226 Remote Similarity NPD501 Phase 1
0.62 Remote Similarity NPD9529 Phase 1
0.6162 Remote Similarity NPD9558 Phase 3
0.6161 Remote Similarity NPD3161 Clinical (unspecified phase)
0.6154 Remote Similarity NPD7914 Suspended
0.6154 Remote Similarity NPD755 Phase 3
0.6139 Remote Similarity NPD239 Phase 2
0.6139 Remote Similarity NPD238 Clinical (unspecified phase)
0.6132 Remote Similarity NPD279 Clinical (unspecified phase)
0.6122 Remote Similarity NPD9369 Clinical (unspecified phase)
0.61 Remote Similarity NPD9535 Phase 2
0.61 Remote Similarity NPD9534 Phase 2
0.6091 Remote Similarity NPD223 Clinical (unspecified phase)
0.6055 Remote Similarity NPD502 Approved
0.5962 Remote Similarity NPD241 Discontinued
0.5938 Remote Similarity NPD9347 Approved
0.5938 Remote Similarity NPD9346 Approved
0.5897 Remote Similarity NPD284 Phase 1
0.5888 Remote Similarity NPD251 Approved
0.5852 Remote Similarity NPD7761 Suspended
0.5776 Remote Similarity NPD1385 Discontinued
0.5772 Remote Similarity NPD7756 Clinical (unspecified phase)
0.5619 Remote Similarity NPD9654 Phase 2

Structure

External Identifiers

PubChem CID   65091
ChEMBL   CHEMBL560403
ZINC  

Physicochemical Properties

Molecular Weight:  466.99
ALogP:  -2.661
MLogP:  0.36
XLogP:  -4.121
# Rotatable Bonds:  14
Polar Surface Area:  278.39
# H-Bond Aceptor:  16
# H-Bond Donor:  7
# Rings:  2
# Heavy Atoms:  28

Download Data

Data Type Select
General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
Similar NPs/Drugs