SCS-C000310
ethyl 2-bromo-4-chloroquinoline-3-carboxylate
Pathway: Alkaloids
Superclass: Anthranilic acid alkaloids
Class: Quinazoline alkaloids
Chemical Structure
Loading 3D structure...
3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Trichoderma harzianum
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Hypocreales
Family
Hypocreaceae
Genus
Trichoderma
Species
Trichoderma harzianum
South China Sea
DOI:
10.1080/10286020.2020.1729752
· Journal of Asian Natural Products Research
Drug-likeness (Lipinski Ro5)
Molecular Weight
314.6 Da
Threshold ≤ 500
ALogP
3.83
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C12H9BrClNO2
Molecular Weight:
314.5600 Da
SMILES:
CCOC(=O)c1c(Br)nc2ccccc2c1Cl
InChIKey:
XSVGCAMLFRACNO-UHFFFAOYSA-N
InChI:
InChI=1S/C12H9BrClNO2/c1-2-17-12(16)9-10(14)7-5-3-4-6-8(7)15-11(9)13/h3-6H,2H2,1H3
Calculated Properties
ALogP:
3.827 lipophilicity
TPSA:
39.19 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
3
Rotatable Bonds:
2
Ring Count:
2
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.1667 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000310
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
Anthranilic acid alkaloids
NPClassifier Class:
Quinazoline alkaloids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.