Natural Product: NPC470141

Natural Product ID:  NPC470141
Common Name:   Methyl 1-Chloro-5-Oxo-7,8-Dihydro-6H-Imidazo[1,5-C]Pyrimidine-7-Carboxylate
IUPAC Name:   methyl 1-chloro-5-oxo-7,8-dihydro-6H-imidazo[1,5-c]pyrimidine-7-carboxylate
Synonyms:  
Molecular Formula:   C8H8ClN3O3
Standard InCHIKey:  RMUXOUOVDLXXGM-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C8H8ClN3O3/c1-15-7(13)4-2-5-6(9)10-3-12(5)8(14)11-4/h3-4H,2H2,1H3,(H,11,14)
Canonical SMILES:  COC(=O)C1Cc2c(Cl)ncn2C(=N1)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
NPO9032 Geotrichum candidum Species Dipodascaceae Eukaryota PMID[20488699]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified IC50 = 122200 nM 17190456

  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 NPC470141 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
0.8444 Intermediate Similarity NPC470140
0.8284 Intermediate Similarity NPC470138
0.8261 Intermediate Similarity NPC470139
0.8154 Intermediate Similarity NPC470142
0.7971 Intermediate Similarity NPC126634
0.7872 Intermediate Similarity NPC210947
0.7483 Intermediate Similarity NPC237812
0.7483 Intermediate Similarity NPC18223
0.7448 Intermediate Similarity NPC286696
0.7448 Intermediate Similarity NPC185903
0.7254 Intermediate Similarity NPC25465
0.72 Intermediate Similarity NPC327477
0.7133 Intermediate Similarity NPC235501
0.6688 Remote Similarity NPC174020
0.6625 Remote Similarity NPC60537
0.6621 Remote Similarity NPC180462
0.6466 Remote Similarity NPC273327
0.6265 Remote Similarity NPC124276
0.6169 Remote Similarity NPC320818
0.6149 Remote Similarity NPC15566
0.6139 Remote Similarity NPC74306
0.6139 Remote Similarity NPC315642
0.604 Remote Similarity NPC180493
0.6028 Remote Similarity NPC47936
0.6 Remote Similarity NPC262926
0.5962 Remote Similarity NPC61198
0.5912 Remote Similarity NPC326248
0.5912 Remote Similarity NPC187191
0.5867 Remote Similarity NPC109322
0.586 Remote Similarity NPC313504
0.5857 Remote Similarity NPC119133
0.5829 Remote Similarity NPC290959
0.5808 Remote Similarity NPC321052
0.5793 Remote Similarity NPC327613
0.5776 Remote Similarity NPC186619
0.5775 Remote Similarity NPC75131
0.5769 Remote Similarity NPC324009
0.5741 Remote Similarity NPC314152
0.5732 Remote Similarity NPC319221
0.5714 Remote Similarity NPC325906
0.5706 Remote Similarity NPC251233
0.5706 Remote Similarity NPC318590
0.5706 Remote Similarity NPC211820
0.5697 Remote Similarity NPC309832
0.5697 Remote Similarity NPC269827
0.5689 Remote Similarity NPC326694
0.5671 Remote Similarity NPC317746
0.5671 Remote Similarity NPC89147
0.5671 Remote Similarity NPC177169
0.5671 Remote Similarity NPC274384
0.5657 Remote Similarity NPC324484
0.5644 Remote Similarity NPC229974
0.5644 Remote Similarity NPC8590
0.5636 Remote Similarity NPC232408
0.5636 Remote Similarity NPC189068
0.5636 Remote Similarity NPC64705
0.5634 Remote Similarity NPC155498
0.5617 Remote Similarity NPC317821
0.5617 Remote Similarity NPC161659
0.5617 Remote Similarity NPC209525
0.5616 Remote Similarity NPC256849
0.5603 Remote Similarity NPC10466
0.5602 Remote Similarity NPC219313
0.56 Remote Similarity NPC477419
0.56 Remote Similarity NPC477417
0.56 Remote Similarity NPC327579

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC470141 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
0.7483 Intermediate Similarity NPD9133 Approved
0.7361 Intermediate Similarity NPD9628 Approved
0.7211 Intermediate Similarity NPD875 Clinical (unspecified phase)
0.7114 Intermediate Similarity NPD1451 Approved
0.7114 Intermediate Similarity NPD9183 Clinical (unspecified phase)
0.702 Intermediate Similarity NPD9627 Approved
0.6962 Remote Similarity NPD2604 Approved
0.6954 Remote Similarity NPD567 Approved
0.6954 Remote Similarity NPD566 Approved
0.6954 Remote Similarity NPD568 Approved
0.6646 Remote Similarity NPD3697 Discontinued
0.6625 Remote Similarity NPD2180 Approved
0.6621 Remote Similarity NPD300 Approved
0.6562 Remote Similarity NPD1731 Clinical (unspecified phase)
0.6529 Remote Similarity NPD3108 Clinical (unspecified phase)
0.6513 Remote Similarity NPD1808 Phase 1
0.6485 Remote Similarity NPD3130 Discontinued
0.6478 Remote Similarity NPD3708 Phase 2
0.6432 Remote Similarity NPD3497 Clinical (unspecified phase)
0.6382 Remote Similarity NPD1120 Approved
0.6382 Remote Similarity NPD1121 Approved
0.6335 Remote Similarity NPD7842 Phase 2
0.6203 Remote Similarity NPD5342 Clinical (unspecified phase)
0.6178 Remote Similarity NPD1431 Approved
0.6178 Remote Similarity NPD1430 Approved
0.6139 Remote Similarity NPD582 Approved
0.6127 Remote Similarity NPD3105 Discontinued
0.6104 Remote Similarity NPD1119 Phase 2
0.6078 Remote Similarity NPD547 Clinical (unspecified phase)
0.6069 Remote Similarity NPD578 Discontinued
0.6065 Remote Similarity NPD576 Discontinued
0.604 Remote Similarity NPD9544 Approved
0.604 Remote Similarity NPD78 Approved
0.6034 Remote Similarity NPD2137 Approved
0.6034 Remote Similarity NPD2138 Approved
0.6013 Remote Similarity NPD549 Approved
0.6 Remote Similarity NPD194 Clinical (unspecified phase)
0.6 Remote Similarity NPD5768 Phase 2
0.5975 Remote Similarity NPD2253 Discontinued
0.5974 Remote Similarity NPD545 Clinical (unspecified phase)
0.5962 Remote Similarity NPD252 Clinical (unspecified phase)
0.596 Remote Similarity NPD1775 Approved
0.596 Remote Similarity NPD1085 Approved
0.5935 Remote Similarity NPD209 Clinical (unspecified phase)
0.5918 Remote Similarity NPD307 Approved
0.5906 Remote Similarity NPD3083 Approved
0.5904 Remote Similarity NPD536 Clinical (unspecified phase)
0.5899 Remote Similarity NPD9626 Clinical (unspecified phase)
0.5857 Remote Similarity NPD9291 Approved
0.5854 Remote Similarity NPD775 Approved
0.5844 Remote Similarity NPD9632 Phase 3
0.5833 Remote Similarity NPD9373 Approved
0.5789 Remote Similarity NPD281 Approved
0.5782 Remote Similarity NPD1368 Approved
0.5772 Remote Similarity NPD9409 Discontinued
0.5753 Remote Similarity NPD9374 Approved
0.5752 Remote Similarity NPD515 Phase 1
0.5751 Remote Similarity NPD2807 Discontinued
0.5743 Remote Similarity NPD237 Clinical (unspecified phase)
0.5741 Remote Similarity NPD185 Approved
0.573 Remote Similarity NPD1037 Clinical (unspecified phase)
0.5714 Remote Similarity NPD1777 Approved
0.5714 Remote Similarity NPD1127 Approved
0.5714 Remote Similarity NPD870 Clinical (unspecified phase)
0.5714 Remote Similarity NPD1128 Approved
0.5714 Remote Similarity NPD9132 Discontinued
0.5714 Remote Similarity NPD1776 Approved
0.5697 Remote Similarity NPD186 Discovery
0.5686 Remote Similarity NPD4812 Phase 1
0.5671 Remote Similarity NPD166 Approved
0.5667 Remote Similarity NPD9290 Approved
0.5644 Remote Similarity NPD1117 Clinical (unspecified phase)
0.5641 Remote Similarity NPD248 Discontinued
0.5638 Remote Similarity NPD9360 Approved
0.5638 Remote Similarity NPD9606 Approved
0.5629 Remote Similarity NPD2221 Clinical (unspecified phase)
0.5621 Remote Similarity NPD9605 Phase 3
0.5617 Remote Similarity NPD193 Suspended
0.5616 Remote Similarity NPD9358 Approved
0.5616 Remote Similarity NPD9359 Approved
0.561 Remote Similarity NPD3706 Clinical (unspecified phase)
0.5605 Remote Similarity NPD282 Approved
0.5602 Remote Similarity NPD7531 Clinical (unspecified phase)
0.56 Remote Similarity NPD9607 Approved
0.56 Remote Similarity NPD580 Discontinued

Structure

External Identifiers

PubChem CID   54586560
ChEMBL   CHEMBL1780253
ZINC  

Physicochemical Properties

Molecular Weight:  229.03
ALogP:  0.5689
MLogP:  1.57
XLogP:  1.051
# Rotatable Bonds:  5
Polar Surface Area:  76.71
# H-Bond Aceptor:  6
# H-Bond Donor:  1
# Rings:  2
# Heavy Atoms:  15

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