5-Fluoro-2-hydroxybenzaldehyde-D-alanine

ID: ALA2281565

Chembl Id: CHEMBL2281565

PubChem CID: 136240029

Max Phase: Preclinical

Molecular Formula: C10H10FNO3

Molecular Weight: 211.19

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@@H](/N=C/c1cc(F)ccc1O)C(=O)O

Standard InChI:  InChI=1S/C10H10FNO3/c1-6(10(14)15)12-5-7-4-8(11)2-3-9(7)13/h2-6,13H,1H3,(H,14,15)/b12-5+/t6-/m1/s1

Standard InChI Key:  BBAKYUOOYMMTAF-HDDZKMFUSA-N

Alternative Forms

1. Parent:

   

   ALA2281565

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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: 211.19

Molecular Weight (Monoisotopic): 211.0645

AlogP: 1.42

#Rotatable Bonds: 3

Polar Surface Area: 69.89

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.39

CX Basic pKa: 2.00

CX LogP: 1.56

CX LogD: -1.64

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.74

Np Likeness Score: -0.58

References

1. Sar N, Piskin N, Ogutcu H, Kurnaz N.  (2013)  Spectroscopic characterization of novel d-amino acid-Schiff bases and their Cr(III) and Ni(II) complexes as antimicrobial agents,  22  (2): [10.1007/s00044-012-0039-5]

Source

Source(1):

• Scientific Literature