SCS-C003573

neobacillamide A

Pathway: Alkaloids Superclass: Serine alkaloids Class: Thiazole alkaloids

Chemical Structure

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Source Information

Bacillus vallismortis (NA)

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

Sanya

DOI: 10.1002/hlca.200800349 · Helvetica Chimica Acta

Drug-likeness (Lipinski Ro5)

Molecular Weight

317.4 Da

Threshold ≤ 500

ALogP

2.31

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H19N3O2S

Molecular Weight:

317.4140 Da

SMILES:

CC(=O)N[C@H](C)c1nc(C(=O)NCCc2ccccc2)cs1

InChIKey:

                        MEBSKLSELLTMAT-LLVKDONJSA-N
                        
                    

InChI:

InChI=1S/C16H19N3O2S/c1-11(18-12(2)20)16-19-14(10-22-16)15(21)17-9-8-13-6-4-3-5-7-13/h3-7,10-11H,8-9H2,1-2H3,(H,17,21)(H,18,20)/t11-/m1/s1

Calculated Properties

ALogP:

2.313 lipophilicity

TPSA:

71.09 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.3125 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003573

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Serine alkaloids

NPClassifier Class:

Thiazole alkaloids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD18634

Biological Activity Data

No bioactivity data available for this compound.

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