Natural Product: NPC247704

Natural Product ID:  NPC247704
Common Name:   3-Bromomaleimide
IUPAC Name:   3-bromopyrrole-2,5-dione
Synonyms:   3-Bromomaleimide
Molecular Formula:   C4H2BrNO2
Standard InCHIKey:  QBLRHWLVSHLMSP-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C4H2BrNO2/c5-2-1-3(7)6-4(2)8/h1H,(H,6,7,8)
Canonical SMILES:  OC1=NC(=O)C(=C1)Br
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
NPO31051 Axinella brevistyla Species Axinellidae Eukaryota PMID[11754618]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT137 Cell Line L1210 Mus musculus IC50 = 1.1 ug/ml 10075791

  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 NPC247704 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
0.8478 Intermediate Similarity NPC259861

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC247704 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
NPD

Structure

External Identifiers

PubChem CID   11819550
ChEMBL   CHEMBL484256
ZINC  

Physicochemical Properties

Molecular Weight:  174.93
ALogP:  -0.0375
MLogP:  1.46
XLogP:  0.732
# Rotatable Bonds:  2
Polar Surface Area:  49.66
# H-Bond Aceptor:  3
# H-Bond Donor:  1
# Rings:  1
# Heavy Atoms:  8

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Similar NPs/Drugs