SCS-C002695

3-hydroxy-2-N-isobutyrylanthranilamide

Pathway: Alkaloids Superclass: Anthranilic acid alkaloids | Peptide alkaloids Class: Anthranillic acid derivatives | Simple amide alkaloids

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Chemical Structure

Structure of 3-hydroxy-2-N-isobutyrylanthranilamide

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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.

Download: SDF SMILES

Source Information

Streptomyces sp. (bacterium)

Kingdom Bacillati Phylum Actinomycetota Class Actinomycetes Order Kitasatosporales Family Streptomycetaceae Genus Streptomyces Species NA

Wenchang

DOI: 10.1248/cpb.59.447 · Chemical & Pharmaceutical Bulletin

Drug-likeness (Lipinski Ro5)

Molecular Weight

222.2 Da

Threshold ≤ 500

ALogP

1.09

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C11H14N2O3

Molecular Weight:

222.2440 Da

SMILES:

CC(C)C(=O)Nc1c(O)cccc1C(N)=O

InChIKey:

                        QLFWPFJWFDNGQP-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C11H14N2O3/c1-6(2)11(16)13-9-7(10(12)15)4-3-5-8(9)14/h3-6,14H,1-2H3,(H2,12,15)(H,13,16)

Calculated Properties

ALogP:

1.086 lipophilicity

TPSA:

92.42 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.2727 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002695

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Anthranilic acid alkaloids Peptide alkaloids

NPClassifier Class:

Anthranillic acid derivatives Simple amide alkaloids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD20789

Biological Activity Data

No bioactivity data available for this compound.

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