SCS-C005679

cladoquinazoline

Pathway: Alkaloids Superclass: Anthranilic acid alkaloids Class: Quinazoline alkaloids

Chemical Structure

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Source Information

Cladosporium sp. (gorgonian-derived fungus)

Kingdom Fungi Phylum Ascomycota Class Dothideomycetes Order Cladosporiales Family Cladosporiaceae Genus Cladosporium Species NA

Guangzhou

DOI: 10.1021/np400200k · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

418.5 Da

Threshold ≤ 500

ALogP

1.99

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C23H22N4O4

Molecular Weight:

418.4530 Da

SMILES:

CC(C)[C@H]1NC(=O)[C@@H](C[C@]2(O)C(=O)Nc3ccccc32)n2c1nc1ccccc1c2=O

InChIKey:

                        AXQQCFJZSGWPAR-PMAPCBKXSA-N
                        
                    

InChI:

InChI=1S/C23H22N4O4/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/h3-10,12,17-18,31H,11H2,1-2H3,(H,25,30)(H,26,28)/t17-,18-,23-/m1/s1

Calculated Properties

ALogP:

1.994 lipophilicity

TPSA:

113.32 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (3 aromatic)

Chiral Centers:

Fsp³:

0.3043 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005679

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Anthranilic acid alkaloids

NPClassifier Class:

Quinazoline alkaloids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD23563

Biological Activity Data

No bioactivity data available for this compound.

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