SCS-C004654

halomide

Pathway: Alkaloids Superclass: Lysine alkaloids

Chemical Structure

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Source Information

Bacillus amyloliquefaciens (NA)

Kingdom Bacillati Phylum Bacillota Class Bacilli Order Caryophanales Family Bacillaceae Genus Bacillus Species Bacillus amyloliquefaciens

South China Sea

DOI: 10.1007/s10600-016-1648-x · Chemistry of Natural Compounds

Drug-likeness (Lipinski Ro5)

Molecular Weight

286.4 Da

Threshold ≤ 500

ALogP

2.82

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C17H22N2O2

Molecular Weight:

286.3750 Da

SMILES:

CC(C)C1CCCC(=O)N(Cc2ccccc2)C(=O)/C=N\1

InChIKey:

                        QWSNFWAQVYJYLX-WQRHYEAKSA-N
                        
                    

InChI:

InChI=1S/C17H22N2O2/c1-13(2)15-9-6-10-16(20)19(17(21)11-18-15)12-14-7-4-3-5-8-14/h3-5,7-8,11,13,15H,6,9-10,12H2,1-2H3/b18-11-

Calculated Properties

ALogP:

2.821 lipophilicity

TPSA:

49.74 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.4706 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004654

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Lysine alkaloids

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD27223

Biological Activity Data

No bioactivity data available for this compound.

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