6-(2-chlorophenyl)-2,4,6-trioxohexanoic acid

ID: ALA211014

Chembl Id: CHEMBL211014

PubChem CID: 20832148

Max Phase: Preclinical

Molecular Formula: C12H9ClO5

Molecular Weight: 268.65

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CC(=O)C(=O)O)CC(=O)c1ccccc1Cl

Standard InChI:  InChI=1S/C12H9ClO5/c13-9-4-2-1-3-8(9)10(15)5-7(14)6-11(16)12(17)18/h1-4H,5-6H2,(H,17,18)

Standard InChI Key:  XKIINEUWADSLBK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA211014

   6-(2-Chlorophenyl)-2,4,6-trioxohexanoic acid

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: 268.65

Molecular Weight (Monoisotopic): 268.0139

AlogP: 1.53

#Rotatable Bonds: 6

Polar Surface Area: 88.51

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.59

CX Basic pKa: ┄

CX LogP: 2.54

CX LogD: -1.00

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.48

Np Likeness Score: -0.06

References

1. Walker MA, Johnson T, Ma Z, Banville J, Remillard R, Kim O, Zhang Y, Staab A, Wong H, Torri A, Samanta H, Lin Z, Deminie C, Terry B, Krystal M, Meanwell N..  (2006)  Triketoacid inhibitors of HIV-integrase: a new chemotype useful for probing the integrase pharmacophore.,  16  (11): [PMID:16546383] [10.1016/j.bmcl.2006.03.010]

Source

Source(1):

• Scientific Literature