Natural Product: NPC2414

Natural Product ID:  NPC2414
Common Name:   2-Bromoaldisin
IUPAC Name:   2-bromo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepine-4,8-dione
Synonyms:   2-Bromoaldisin
Molecular Formula:   C8H7BrN2O2
Standard InCHIKey:  INYSELGLAAADNH-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C8H7BrN2O2/c9-6-3-4-5(12)1-2-10-8(13)7(4)11-6/h3,11H,1-2H2,(H,10,13)
Canonical SMILES:  Brc1[nH]c2c(c1)C(=O)CCNC2=O
First Find Year:  
Max Developmental Stage:  
Synthetic Gene Cluster:   ;

  Species Source

  Biological Activity

  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 NPC2414 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC2414 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Structure

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External Identifiers

PubChem CID   11064594
ChEMBL   CHEMBL440356
ZINC  

Physicochemical Properties

Molecular Weight:  241.97
ALogP:  -0.5274
MLogP:  1.79
XLogP:  0.607
# Rotatable Bonds:  1
Polar Surface Area:  61.96
# H-Bond Aceptor:  4
# H-Bond Donor:  2
# Rings:  2
# Heavy Atoms:  13

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Similar NPs/Drugs