Natural Product: NPC320249

Natural Product ID:  NPC320249
Common Name:   2'-Deoxyuridine-5'-Diphosphate
IUPAC Name:   [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
Synonyms:  
Molecular Formula:   C9H14N2O11P2
Standard InCHIKey:  QHWZTVCCBMIIKE-SHYZEUOFSA-N
Standard InCHI:  InChI=1S/C9H14N2O11P2/c12-5-3-8(11-2-1-7(13)10-9(11)14)21-6(5)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1
Canonical SMILES:  O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(O)O)O)n1ccc(nc1=O)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
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
NPT1391 Individual Protein Pyrimidinergic receptor P2Y6 Homo sapiens EC50 = 1720 nM 16366591
NPT1391 Individual Protein Pyrimidinergic receptor P2Y6 Homo sapiens EC50 = 1720 nM 16942026
NPT1391 Individual Protein Pyrimidinergic receptor P2Y6 Homo sapiens Ratio EC50 = 130 16942026
NPT3826 Individual Protein Purinergic receptor P2Y2 Homo sapiens Ratio EC50 = 22 16942026
NPT3827 Individual Protein Pyrimidinergic receptor P2Y4 Homo sapiens Ratio EC50 = 26 16942026
NPT1391 Individual Protein Pyrimidinergic receptor P2Y6 Homo sapiens EC50 = 1720 nM 20446735

  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 NPC320249 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
1.0 High Similarity NPC322594
0.9881 High Similarity NPC324390
0.9655 High Similarity NPC283698
0.9655 High Similarity NPC73765
0.954 High Similarity NPC36985
0.954 High Similarity NPC17892
0.9048 High Similarity NPC106780
0.8889 High Similarity NPC324516
0.8889 High Similarity NPC318166
0.8876 High Similarity NPC327344
0.8791 High Similarity NPC317639
0.8736 High Similarity NPC89051
0.8736 High Similarity NPC43246
0.866 High Similarity NPC329277
0.8485 Intermediate Similarity NPC155087
0.8485 Intermediate Similarity NPC149843
0.809 Intermediate Similarity NPC112842
0.809 Intermediate Similarity NPC71339
0.8085 Intermediate Similarity NPC329384
0.8043 Intermediate Similarity NPC315063
0.8 Intermediate Similarity NPC325723
0.7917 Intermediate Similarity NPC120887
0.7835 Intermediate Similarity NPC328779
0.7826 Intermediate Similarity NPC210456
0.7826 Intermediate Similarity NPC163352
0.7812 Intermediate Similarity NPC226769
0.7812 Intermediate Similarity NPC6166
0.7812 Intermediate Similarity NPC280946
0.7677 Intermediate Similarity NPC328914
0.766 Intermediate Similarity NPC171116
0.7551 Intermediate Similarity NPC90240
0.7368 Intermediate Similarity NPC284651
0.7312 Intermediate Similarity NPC229249
0.7303 Intermediate Similarity NPC329077
0.7222 Intermediate Similarity NPC325902
0.7083 Intermediate Similarity NPC190334
0.7083 Intermediate Similarity NPC62927
0.6737 Remote Similarity NPC319753
0.6337 Remote Similarity NPC328806
0.6311 Remote Similarity NPC315058
0.616 Remote Similarity NPC313962
0.6064 Remote Similarity NPC315806
0.5983 Remote Similarity NPC478024
0.5962 Remote Similarity NPC109188
0.5887 Remote Similarity NPC325750
0.5846 Remote Similarity NPC318142

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC320249 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
0.9655 High Similarity NPD9639 Clinical (unspecified phase)
0.8837 High Similarity NPD9557 Clinical (unspecified phase)
0.8736 High Similarity NPD9581 Clinical (unspecified phase)
0.8736 High Similarity NPD9580 Clinical (unspecified phase)
0.866 High Similarity NPD3129 Phase 3
0.8557 High Similarity NPD3128 Phase 3
0.8372 Intermediate Similarity NPD9556 Approved
0.8316 Intermediate Similarity NPD5789 Clinical (unspecified phase)
0.8276 Intermediate Similarity NPD9561 Approved
0.8276 Intermediate Similarity NPD9560 Approved
0.8182 Intermediate Similarity NPD9546 Phase 2
0.8152 Intermediate Similarity NPD9565 Discontinued
0.809 Intermediate Similarity NPD9533 Phase 2
0.809 Intermediate Similarity NPD280 Approved
0.7925 Intermediate Similarity NPD3139 Phase 3
0.7912 Intermediate Similarity NPD9562 Discovery
0.7912 Intermediate Similarity NPD240 Phase 3
0.7912 Intermediate Similarity NPD170 Approved
0.783 Intermediate Similarity NPD3138 Phase 3
0.7789 Intermediate Similarity NPD1686 Approved
0.7778 Intermediate Similarity NPD9529 Phase 1
0.7778 Intermediate Similarity NPD9559 Phase 1
0.7753 Intermediate Similarity NPD9558 Phase 3
0.7708 Intermediate Similarity NPD501 Phase 1
0.7692 Intermediate Similarity NPD239 Phase 2
0.7692 Intermediate Similarity NPD238 Clinical (unspecified phase)
0.7677 Intermediate Similarity NPD1455 Phase 3
0.7677 Intermediate Similarity NPD1454 Phase 3
0.766 Intermediate Similarity NPD841 Approved
0.766 Intermediate Similarity NPD755 Phase 3
0.7551 Intermediate Similarity NPD762 Discontinued
0.7475 Intermediate Similarity NPD502 Approved
0.7447 Intermediate Similarity NPD241 Discontinued
0.732 Intermediate Similarity NPD251 Approved
0.7315 Intermediate Similarity NPD7914 Suspended
0.7312 Intermediate Similarity NPD9601 Approved
0.7143 Intermediate Similarity NPD6946 Approved
0.7083 Intermediate Similarity NPD9602 Phase 3
0.7083 Intermediate Similarity NPD9604 Approved
0.7083 Intermediate Similarity NPD9603 Phase 3
0.701 Intermediate Similarity NPD9554 Approved
0.701 Intermediate Similarity NPD9553 Approved
0.6989 Remote Similarity NPD9600 Approved
0.6952 Remote Similarity NPD1061 Clinical (unspecified phase)
0.6907 Remote Similarity NPD1760 Approved
0.6869 Remote Similarity NPD267 Discontinued
0.6842 Remote Similarity NPD9572 Clinical (unspecified phase)
0.6842 Remote Similarity NPD7756 Clinical (unspecified phase)
0.6837 Remote Similarity NPD301 Discontinued
0.68 Remote Similarity NPD9585 Discontinued
0.68 Remote Similarity NPD6943 Clinical (unspecified phase)
0.6737 Remote Similarity NPD9573 Phase 2
0.6731 Remote Similarity NPD192 Phase 2
0.6667 Remote Similarity NPD223 Clinical (unspecified phase)
0.6667 Remote Similarity NPD215 Discontinued
0.6609 Remote Similarity NPD7992 Clinical (unspecified phase)
0.6606 Remote Similarity NPD1385 Discontinued
0.6562 Remote Similarity NPD7761 Suspended
0.6542 Remote Similarity NPD7651 Approved
0.6538 Remote Similarity NPD514 Clinical (unspecified phase)
0.6535 Remote Similarity NPD500 Discontinued
0.6531 Remote Similarity NPD9555 Phase 2
0.6512 Remote Similarity NPD9503 Approved
0.6512 Remote Similarity NPD9504 Approved
0.6422 Remote Similarity NPD2633 Phase 1
0.6408 Remote Similarity NPD279 Clinical (unspecified phase)
0.6224 Remote Similarity NPD2691 Clinical (unspecified phase)
0.6195 Remote Similarity NPD6693 Phase 3
0.6161 Remote Similarity NPD1428 Phase 2
0.6132 Remote Similarity NPD6948 Phase 3
0.6129 Remote Similarity NPD9405 Approved
0.6111 Remote Similarity NPD3121 Phase 2
0.61 Remote Similarity NPD205 Approved
0.6082 Remote Similarity NPD9427 Approved
0.6064 Remote Similarity NPD9653 Clinical (unspecified phase)
0.6055 Remote Similarity NPD765 Discontinued
0.602 Remote Similarity NPD9429 Discontinued
0.5982 Remote Similarity NPD4743 Phase 2
0.5962 Remote Similarity NPD1331 Approved
0.5948 Remote Similarity NPD1804 Phase 2
0.5948 Remote Similarity NPD1805 Phase 2
0.5938 Remote Similarity NPD9407 Approved
0.5862 Remote Similarity NPD284 Phase 1
0.5849 Remote Similarity NPD285 Discontinued
0.5758 Remote Similarity NPD9403 Discontinued
0.5714 Remote Similarity NPD723 Phase 2
0.5656 Remote Similarity NPD6936 Clinical (unspecified phase)
0.5656 Remote Similarity NPD6935 Phase 3
0.561 Remote Similarity NPD6918 Phase 1

Structure

External Identifiers

PubChem CID   145729
ChEMBL   CHEMBL9519
ZINC  

Physicochemical Properties

Molecular Weight:  388.01
ALogP:  -2.5394
MLogP:  0.8
XLogP:  -4.068
# Rotatable Bonds:  11
Polar Surface Area:  215.27
# H-Bond Aceptor:  13
# H-Bond Donor:  5
# Rings:  2
# Heavy Atoms:  24

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