5-(2,4-dimethylphenoxy)-2-(phenoxymethyl)-4H-pyran-4-one

ID: ALA3623392

Chembl Id: CHEMBL3623392

PubChem CID: 122192480

Max Phase: Preclinical

Molecular Formula: C20H18O4

Molecular Weight: 322.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(Oc2coc(COc3ccccc3)cc2=O)c(C)c1

Standard InChI:  InChI=1S/C20H18O4/c1-14-8-9-19(15(2)10-14)24-20-13-23-17(11-18(20)21)12-22-16-6-4-3-5-7-16/h3-11,13H,12H2,1-2H3

Standard InChI Key:  WPCQGMBXMCSNCM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3623392

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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: 322.36

Molecular Weight (Monoisotopic): 322.1205

AlogP: 4.63

#Rotatable Bonds: 5

Polar Surface Area: 48.67

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.66

CX LogD: 4.66

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.69

Np Likeness Score: -0.57

References

1. Kim YG, Seo JH, Kwak JH, Shin KJ..  (2015)  Discovery of a potent enoyl-acyl carrier protein reductase (FabI) inhibitor suitable for antistaphylococcal agent.,  25  (20): [PMID:26343826] [10.1016/j.bmcl.2015.08.077]

2. Rana P, Ghouse SM, Akunuri R, Madhavi YV, Chopra S, Nanduri S..  (2020)  FabI (enoyl acyl carrier protein reductase) - A potential broad spectrum therapeutic target and its inhibitors.,  208  [PMID:32883635] [10.1016/j.ejmech.2020.112757]

Source

Source(1):

• Scientific Literature