1-(2-hydroxy-4-methylphenyl)-3-(2-isopropoxyphenyl)propane-1,3-dione

ID: ALA5218772

Chembl Id: CHEMBL5218772

Cas Number: 1573547-13-3

PubChem CID: 75124017

Max Phase: Preclinical

Molecular Formula: C19H20O4

Molecular Weight: 312.37

Names and Identifiers

Canonical SMILES:  Cc1ccc(C(=O)CC(=O)c2ccccc2OC(C)C)c(O)c1

Standard InChI:  InChI=1S/C19H20O4/c1-12(2)23-19-7-5-4-6-15(19)18(22)11-17(21)14-9-8-13(3)10-16(14)20/h4-10,12,20H,11H2,1-3H3

Standard InChI Key:  PVZPEWQLGGOSDJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5218772

   1-(2-Hydroxy-4-methylphenyl)-3-[2-(propan-2-yloxy)phenyl]propane-1,3-dione

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 312.37

Molecular Weight (Monoisotopic): 312.1362

AlogP: 3.94

#Rotatable Bonds: 6

Polar Surface Area: 63.60

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.98

CX Basic pKa:

CX LogP: 4.65

CX LogD: 4.64

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.65

Np Likeness Score: -0.38

References

1. Zhang Y, Hu Z, Zhang J, Ren C, Wang Y..  (2022)  Dual-target inhibitors of indoleamine 2, 3 dioxygenase 1 (Ido1): A promising direction in cancer immunotherapy.,  238  [PMID:35696861] [10.1016/j.ejmech.2022.114524]

Source

Source(1):

• Scientific Literature