(Z)-N-(3-Hydroxyhexadec-9-enoyl)alanine Methyl Ester

ID: ALA4167538

Chembl Id: CHEMBL4167538

PubChem CID: 145955241

Max Phase: Preclinical

Molecular Formula: C20H37NO4

Molecular Weight: 355.52

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCCCCC/C=C\CCCCCC(O)CC(=O)N[C@@H](C)C(=O)OC

Standard InChI:  InChI=1S/C20H37NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(22)16-19(23)21-17(2)20(24)25-3/h9-10,17-18,22H,4-8,11-16H2,1-3H3,(H,21,23)/b10-9-/t17-,18?/m0/s1

Standard InChI Key:  ZPPOXVDQLJMPLN-JHHNBRACSA-N

Alternative Forms

  1. Parent:

    ALA4167538

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Associated Targets(non-human)

Bacillus subtilis (32866 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Micrococcus luteus (7463 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Escherichia coli (133304 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Staphylococcus carnosus (20 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 355.52Molecular Weight (Monoisotopic): 355.2723AlogP: 3.89#Rotatable Bonds: 15
Polar Surface Area: 75.63Molecular Species: NEUTRALHBA: 4HBD: 2
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 12.67CX Basic pKa: CX LogP: 4.27CX LogD: 4.27
Aromatic Rings: Heavy Atoms: 25QED Weighted: 0.27Np Likeness Score: 0.82

References

1. Bruns H, Herrmann J, Müller R, Wang H, Wagner Döbler I, Schulz S..  (2018)  Oxygenated N-Acyl Alanine Methyl Esters (NAMEs) from the Marine Bacterium Roseovarius tolerans EL-164.,  81  (1): [PMID:29261310] [10.1021/acs.jnatprod.7b00757]

Source