5-Fluoro-3-chloro-2-hydroxybenzaldehyde-D-alanine

ID: ALA2281563

Chembl Id: CHEMBL2281563

PubChem CID: 136249294

Max Phase: Preclinical

Molecular Formula: C10H9ClFNO3

Molecular Weight: 245.64

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@@H](/N=C/c1cc(F)cc(Cl)c1O)C(=O)O

Standard InChI:  InChI=1S/C10H9ClFNO3/c1-5(10(15)16)13-4-6-2-7(12)3-8(11)9(6)14/h2-5,14H,1H3,(H,15,16)/b13-4+/t5-/m1/s1

Standard InChI Key:  XMJJWRCFEBYEEI-PPFPWSOCSA-N

Alternative Forms

1. Parent:

   

   ALA2281563

   ---

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: 245.64

Molecular Weight (Monoisotopic): 245.0255

AlogP: 2.08

#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: 3.08

CX Basic pKa: 1.43

CX LogP: 2.25

CX LogD: -1.49

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.80

Np Likeness Score: -0.94

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