SCS-C004907
methyl 4,5-dibromo-2-(methoxycarbonylamino)benzoate
Pathway: Alkaloids
Superclass: Anthranilic acid alkaloids
Class: Anthranillic acid derivatives
Chemical Structure
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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Laurencia similis
(NA)
Kingdom
NA
Phylum
Rhodophyta
Class
Florideophyceae
Order
Ceramiales
Family
Rhodomelaceae
Genus
Laurencia
Species
Laurencia similis
South China Sea
DOI:
10.1016/j.bmcl.2016.06.015
· Bioorganic & Medicinal Chemistry Letters
Drug-likeness (Lipinski Ro5)
Molecular Weight
367.0 Da
Threshold ≤ 500
ALogP
3.18
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C10H9Br2NO4
Molecular Weight:
366.9930 Da
SMILES:
COC(=O)Nc1cc(Br)c(Br)cc1C(=O)OC
InChIKey:
ZEBRFAIDLOLJGG-UHFFFAOYSA-N
InChI:
InChI=1S/C10H9Br2NO4/c1-16-9(14)5-3-6(11)7(12)4-8(5)13-10(15)17-2/h3-4H,1-2H3,(H,13,15)
Calculated Properties
ALogP:
3.176 lipophilicity
TPSA:
64.63 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
4
Rotatable Bonds:
2
Ring Count:
1
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.2000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004907
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
Anthranilic acid alkaloids
NPClassifier Class:
Anthranillic acid derivatives
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.