Natural Product: NPC327941

Natural Product ID:  NPC327941
Common Name:   2-Amino-4-Oxo-1,7-Dihydropyrrolo[2,3-D]Pyrimidine-5-Carbonitrile
IUPAC Name:   2-amino-4-oxo-1,7-dihydropyrrolo[2,3-d]pyrimidine-5-carbonitrile
Synonyms:  
Molecular Formula:   C7H5N5O
Standard InCHIKey:  FMKSMYDYKXQYRV-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C7H5N5O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h2H,(H4,9,10,11,12,13)
Canonical SMILES:  N#Cc1c[nH]c2c1c(O)nc(=N)[nH]2
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
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
NPT2621 Individual Protein Pteridine reductase 1 Leishmania major Ki > 27000 nM 19916554
NPT2 Others Unspecified Ki = 5800 nM 19916554

  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 NPC327941 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
0.9077 High Similarity NPC314646
0.9008 High Similarity NPC62151
0.6627 Remote Similarity NPC222174
0.6545 Remote Similarity NPC33382
0.6533 Remote Similarity NPC194541
0.6446 Remote Similarity NPC41333
0.6287 Remote Similarity NPC162268
0.6048 Remote Similarity NPC212742
0.6048 Remote Similarity NPC475870
0.6012 Remote Similarity NPC89562
0.5987 Remote Similarity NPC306397
0.5977 Remote Similarity NPC313730
0.5976 Remote Similarity NPC131718
0.593 Remote Similarity NPC125659
0.593 Remote Similarity NPC168702
0.592 Remote Similarity NPC302647
0.5909 Remote Similarity NPC196580
0.5874 Remote Similarity NPC327613
0.5838 Remote Similarity NPC34300
0.5838 Remote Similarity NPC49217
0.5829 Remote Similarity NPC242209
0.5814 Remote Similarity NPC102423
0.5813 Remote Similarity NPC8590
0.581 Remote Similarity NPC314491
0.5802 Remote Similarity NPC197068
0.5797 Remote Similarity NPC59314
0.5783 Remote Similarity NPC282531
0.5779 Remote Similarity NPC212125
0.5769 Remote Similarity NPC321929
0.5742 Remote Similarity NPC57279
0.5695 Remote Similarity NPC15566
0.5677 Remote Similarity NPC165370
0.5618 Remote Similarity NPC313791
0.5616 Remote Similarity NPC63433
0.5603 Remote Similarity NPC163105
0.5602 Remote Similarity NPC159856

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC327941 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
0.6554 Remote Similarity NPD2127 Suspended
0.6316 Remote Similarity NPD2928 Phase 2
0.625 Remote Similarity NPD2134 Approved
0.625 Remote Similarity NPD2136 Approved
0.625 Remote Similarity NPD2135 Approved
0.618 Remote Similarity NPD706 Phase 1
0.6131 Remote Similarity NPD527 Clinical (unspecified phase)
0.6114 Remote Similarity NPD3916 Clinical (unspecified phase)
0.6114 Remote Similarity NPD3917 Approved
0.6114 Remote Similarity NPD3918 Approved
0.6062 Remote Similarity NPD3915 Approved
0.6033 Remote Similarity NPD4998 Phase 3
0.6033 Remote Similarity NPD4999 Phase 3
0.5987 Remote Similarity NPD9080 Approved
0.5969 Remote Similarity NPD4559 Clinical (unspecified phase)
0.5944 Remote Similarity NPD2814 Clinical (unspecified phase)
0.5928 Remote Similarity NPD3014 Clinical (unspecified phase)
0.5928 Remote Similarity NPD3013 Phase 3
0.5912 Remote Similarity NPD2872 Phase 2
0.5886 Remote Similarity NPD1599 Approved
0.5843 Remote Similarity NPD1046 Clinical (unspecified phase)
0.5838 Remote Similarity NPD1234 Discontinued
0.5797 Remote Similarity NPD8837 Clinical (unspecified phase)
0.5784 Remote Similarity NPD1286 Suspended
0.5779 Remote Similarity NPD9284 Approved
0.5773 Remote Similarity NPD796 Phase 2
0.5769 Remote Similarity NPD8827 Approved
0.5744 Remote Similarity NPD4612 Discontinued
0.5737 Remote Similarity NPD3814 Phase 1
0.573 Remote Similarity NPD1043 Phase 3
0.5724 Remote Similarity NPD515 Phase 1
0.5692 Remote Similarity NPD1197 Approved
0.5691 Remote Similarity NPD3593 Approved
0.5676 Remote Similarity NPD307 Approved
0.5652 Remote Similarity NPD1063 Phase 2
0.5611 Remote Similarity NPD2293 Phase 2
0.5608 Remote Similarity NPD9360 Approved

Structure

External Identifiers

PubChem CID   446357
ChEMBL   CHEMBL577120
ZINC  

Physicochemical Properties

Molecular Weight:  175.05
ALogP:  -1.0717
MLogP:  1.57
XLogP:  -0.607
# Rotatable Bonds:  1
Polar Surface Area:  108.05
# H-Bond Aceptor:  6
# H-Bond Donor:  4
# Rings:  2
# Heavy Atoms:  13

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Similar NPs/Drugs