SCS-C003630
scequinadoline G
Pathway: Alkaloids
Superclass: Anthranilic acid alkaloids
Class: Quinazoline alkaloids
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
Pseudallescheria boydii
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Microascales
Family
Microascaceae
Genus
Pseudallescheria
Species
Pseudallescheria boydii
Sanya
DOI:
10.1021/acs.orglett.7b02238
· Organic Letters
Drug-likeness (Lipinski Ro5)
Molecular Weight
416.4 Da
Threshold ≤ 500
ALogP
2.05
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
6
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C23H20N4O4
Molecular Weight:
416.4370 Da
SMILES:
CC(C)=C1NC(=O)[C@@H](C[C@@]2(O)C(=O)Nc3ccccc32)n2c1nc1ccccc1c2=O
InChIKey:
LUDWRJUIKAQILK-HXOBKFHXSA-N
InChI:
InChI=1S/C23H20N4O4/c1-12(2)18-19-24-15-9-5-3-7-13(15)21(29)27(19)17(20(28)26-18)11-23(31)14-8-4-6-10-16(14)25-22(23)30/h3-10,17,31H,11H2,1-2H3,(H,25,30)(H,26,28)/t17-,23+/m1/s1
Calculated Properties
ALogP:
2.048 lipophilicity
TPSA:
113.32 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
6
Rotatable Bonds:
2
Ring Count:
5
(3 aromatic)
Chiral Centers:
2
Fsp³:
0.2174 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003630
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.