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

ID: ALA4159618

Chembl Id: CHEMBL4159618

PubChem CID: 145958607

Max Phase: Preclinical

Molecular Formula: C20H35NO4

Molecular Weight: 353.50

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C20H35NO4/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/h9-10,17H,4-8,11-16H2,1-3H3,(H,21,23)/b10-9-/t17-/m0/s1

Standard InChI Key:  YHIYWDHEVKPKDX-IBSYWUHOSA-N

Alternative Forms

1. Parent:

   

   ALA4159618

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 353.50

Molecular Weight (Monoisotopic): 353.2566

AlogP: 4.10

#Rotatable Bonds: 15

Polar Surface Area: 72.47

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.40

CX Basic pKa: ┄

CX LogP: 4.84

CX LogD: 4.84

Aromatic Rings: ┄

Heavy Atoms: 25

QED Weighted: 0.21

Np Likeness Score: 0.64

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

Source(1):

• Scientific Literature