SCS-C002727

N-formyllapatin A

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

Chemical Structure

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Source Information

Penicillium adametzioides (NA)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Penicillium Species Penicillium adametzioides

Wenchang

DOI: 10.1016/j.phytol.2014.08.018 · Phytochemistry Letters

Drug-likeness (Lipinski Ro5)

Molecular Weight

441.4 Da

Threshold ≤ 500

ALogP

0.98

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C24H19N5O4

Molecular Weight:

441.4470 Da

SMILES:

C[C@H]1C(=O)N2c3ccccc3[C@]3(C[C@H]4C(=O)N[C@@H]3c3nc5ccccc5c(=O)n34)[C@H]2N1C=O

InChIKey:

                        HPQKYBXWMZPYKB-ZEWIOJHOSA-N
                        
                    

InChI:

InChI=1S/C24H19N5O4/c1-12-21(32)29-16-9-5-3-7-14(16)24(23(29)27(12)11-30)10-17-20(31)26-18(24)19-25-15-8-4-2-6-13(15)22(33)28(17)19/h2-9,11-12,17-18,23H,10H2,1H3,(H,26,31)/t12-,17-,18+,23-,24-/m0/s1

Calculated Properties

ALogP:

0.983 lipophilicity

TPSA:

104.61 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

8 (3 aromatic)

Chiral Centers:

Fsp³:

0.2917 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002727

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: CMNPD24721

Biological Activity Data

No bioactivity data available for this compound.

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