Natural Product: NPC324390

Natural Product ID:  NPC324390
Common Name:   Deoxyuridine Monophosphate
IUPAC Name:   [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
Synonyms:   2'-Deoxyuridinemonophosphate
Molecular Formula:   C9H13N2O8P
Standard InCHIKey:  JSRLJPSBLDHEIO-SHYZEUOFSA-N
Standard InCHI:  InChI=1S/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(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)(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
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
NPT2 Others Unspecified IC50 = 8000 nM 8709123
NPT4129 Organism Lactobacillus casei Lactobacillus casei Ki = 2300 nM 6876083
NPT2926 Individual Protein Thymidylate synthase Homo sapiens Ki = 3000 nM 6502602
NPT6093 Individual Protein Deoxyuridine triphosphatase Trypanosoma cruzi (strain CL Brener) Ki = 18400 nM 16677813
NPT2 Others Unspecified Ki = 7600 nM 323484
NPT6094 Individual Protein Thymidylate synthase Bos taurus Ki = 8000 nM 323484
NPT3791 Individual Protein Thymidylate synthase Mus musculus Ki = 6500 nM 323484
NPT2924 Individual Protein Thymidylate synthase Lactobacillus casei Ki = 2260 nM 410930

  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 NPC324390 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
0.9881 High Similarity NPC320249
0.9881 High Similarity NPC322594
0.9651 High Similarity NPC17892
0.9651 High Similarity NPC36985
0.954 High Similarity NPC283698
0.954 High Similarity NPC73765
0.9157 High Similarity NPC106780
0.8977 High Similarity NPC327344
0.8837 High Similarity NPC89051
0.8837 High Similarity NPC43246
0.8778 High Similarity NPC318166
0.8778 High Similarity NPC324516
0.8681 High Similarity NPC317639
0.8557 High Similarity NPC329277
0.8384 Intermediate Similarity NPC155087
0.8384 Intermediate Similarity NPC149843
0.8182 Intermediate Similarity NPC112842
0.8182 Intermediate Similarity NPC71339
0.8132 Intermediate Similarity NPC315063
0.809 Intermediate Similarity NPC325723
0.7979 Intermediate Similarity NPC329384
0.7912 Intermediate Similarity NPC163352
0.7912 Intermediate Similarity NPC210456
0.7895 Intermediate Similarity NPC226769
0.7895 Intermediate Similarity NPC6166
0.7895 Intermediate Similarity NPC280946
0.7812 Intermediate Similarity NPC120887
0.7742 Intermediate Similarity NPC171116
0.7732 Intermediate Similarity NPC328779
0.7629 Intermediate Similarity NPC90240
0.7576 Intermediate Similarity NPC328914
0.7391 Intermediate Similarity NPC229249
0.7386 Intermediate Similarity NPC329077
0.7303 Intermediate Similarity NPC325902
0.7281 Intermediate Similarity NPC284651
0.7158 Intermediate Similarity NPC190334
0.7158 Intermediate Similarity NPC62927
0.6809 Remote Similarity NPC319753
0.64 Remote Similarity NPC328806
0.6364 Remote Similarity NPC315058
0.621 Remote Similarity NPC313962
0.6129 Remote Similarity NPC315806
0.6034 Remote Similarity NPC478024
0.6019 Remote Similarity NPC109188
0.5935 Remote Similarity NPC325750
0.5891 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 NPC324390 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
0.954 High Similarity NPD9639 Clinical (unspecified phase)
0.8941 High Similarity NPD9557 Clinical (unspecified phase)
0.8837 High Similarity NPD9581 Clinical (unspecified phase)
0.8837 High Similarity NPD9580 Clinical (unspecified phase)
0.8557 High Similarity NPD3129 Phase 3
0.8471 Intermediate Similarity NPD9556 Approved
0.8454 Intermediate Similarity NPD3128 Phase 3
0.8404 Intermediate Similarity NPD5789 Clinical (unspecified phase)
0.8372 Intermediate Similarity NPD9561 Approved
0.8372 Intermediate Similarity NPD9560 Approved
0.8276 Intermediate Similarity NPD9546 Phase 2
0.8242 Intermediate Similarity NPD9565 Discontinued
0.8182 Intermediate Similarity NPD280 Approved
0.8182 Intermediate Similarity NPD9533 Phase 2
0.8 Intermediate Similarity NPD9562 Discovery
0.8 Intermediate Similarity NPD170 Approved
0.8 Intermediate Similarity NPD240 Phase 3
0.7872 Intermediate Similarity NPD1686 Approved
0.7865 Intermediate Similarity NPD9529 Phase 1
0.7865 Intermediate Similarity NPD9559 Phase 1
0.7841 Intermediate Similarity NPD9558 Phase 3
0.783 Intermediate Similarity NPD3139 Phase 3
0.7789 Intermediate Similarity NPD501 Phase 1
0.7778 Intermediate Similarity NPD239 Phase 2
0.7778 Intermediate Similarity NPD238 Clinical (unspecified phase)
0.7742 Intermediate Similarity NPD755 Phase 3
0.7742 Intermediate Similarity NPD841 Approved
0.7736 Intermediate Similarity NPD3138 Phase 3
0.7629 Intermediate Similarity NPD762 Discontinued
0.7576 Intermediate Similarity NPD1454 Phase 3
0.7576 Intermediate Similarity NPD1455 Phase 3
0.7551 Intermediate Similarity NPD502 Approved
0.7527 Intermediate Similarity NPD241 Discontinued
0.7396 Intermediate Similarity NPD251 Approved
0.7391 Intermediate Similarity NPD9601 Approved
0.7383 Intermediate Similarity NPD7914 Suspended
0.7212 Intermediate Similarity NPD6946 Approved
0.7158 Intermediate Similarity NPD9604 Approved
0.7158 Intermediate Similarity NPD9603 Phase 3
0.7158 Intermediate Similarity NPD9602 Phase 3
0.7083 Intermediate Similarity NPD9554 Approved
0.7083 Intermediate Similarity NPD9553 Approved
0.7065 Intermediate Similarity NPD9600 Approved
0.7019 Intermediate Similarity NPD1061 Clinical (unspecified phase)
0.6979 Remote Similarity NPD1760 Approved
0.6939 Remote Similarity NPD267 Discontinued
0.6915 Remote Similarity NPD9572 Clinical (unspecified phase)
0.6907 Remote Similarity NPD301 Discontinued
0.6903 Remote Similarity NPD7756 Clinical (unspecified phase)
0.6869 Remote Similarity NPD6943 Clinical (unspecified phase)
0.6869 Remote Similarity NPD9585 Discontinued
0.6809 Remote Similarity NPD9573 Phase 2
0.6796 Remote Similarity NPD192 Phase 2
0.6733 Remote Similarity NPD215 Discontinued
0.6731 Remote Similarity NPD223 Clinical (unspecified phase)
0.6667 Remote Similarity NPD1385 Discontinued
0.6667 Remote Similarity NPD7992 Clinical (unspecified phase)
0.6604 Remote Similarity NPD7651 Approved
0.6602 Remote Similarity NPD514 Clinical (unspecified phase)
0.66 Remote Similarity NPD500 Discontinued
0.6598 Remote Similarity NPD9555 Phase 2
0.6588 Remote Similarity NPD9503 Approved
0.6588 Remote Similarity NPD9504 Approved
0.6484 Remote Similarity NPD7761 Suspended
0.6481 Remote Similarity NPD2633 Phase 1
0.6471 Remote Similarity NPD279 Clinical (unspecified phase)
0.6289 Remote Similarity NPD2691 Clinical (unspecified phase)
0.625 Remote Similarity NPD6693 Phase 3
0.6216 Remote Similarity NPD1428 Phase 2
0.6196 Remote Similarity NPD9405 Approved
0.619 Remote Similarity NPD6948 Phase 3
0.6168 Remote Similarity NPD3121 Phase 2
0.6162 Remote Similarity NPD205 Approved
0.6146 Remote Similarity NPD9427 Approved
0.6129 Remote Similarity NPD9653 Clinical (unspecified phase)
0.6111 Remote Similarity NPD765 Discontinued
0.6082 Remote Similarity NPD9429 Discontinued
0.6036 Remote Similarity NPD4743 Phase 2
0.6019 Remote Similarity NPD1331 Approved
0.6 Remote Similarity NPD9407 Approved
0.6 Remote Similarity NPD1805 Phase 2
0.6 Remote Similarity NPD1804 Phase 2
0.5913 Remote Similarity NPD284 Phase 1
0.5905 Remote Similarity NPD285 Discontinued
0.5816 Remote Similarity NPD9403 Discontinued
0.5769 Remote Similarity NPD723 Phase 2
0.5702 Remote Similarity NPD6935 Phase 3
0.5702 Remote Similarity NPD6936 Clinical (unspecified phase)
0.5656 Remote Similarity NPD6918 Phase 1
0.5648 Remote Similarity NPD1706 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   65063
ChEMBL   CHEMBL211312
ZINC  

Physicochemical Properties

Molecular Weight:  308.04
ALogP:  -2.2596
MLogP:  1.24
XLogP:  -2.839
# Rotatable Bonds:  8
Polar Surface Area:  158.93
# H-Bond Aceptor:  10
# H-Bond Donor:  4
# Rings:  2
# Heavy Atoms:  20

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Similar NPs/Drugs