(R)-6-((2-isopropyl-5-methylphenoxy)methyl)-5,6-dihydro-2H-pyran-2-one

ID: ALA4785314

PubChem CID: 162666167

Max Phase: Preclinical

Molecular Formula: C16H20O3

Molecular Weight: 260.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(C(C)C)c(OC[C@H]2CC=CC(=O)O2)c1

Standard InChI:  InChI=1S/C16H20O3/c1-11(2)14-8-7-12(3)9-15(14)18-10-13-5-4-6-16(17)19-13/h4,6-9,11,13H,5,10H2,1-3H3/t13-/m1/s1

Standard InChI Key:  CHFFVRWPHNFFIX-CYBMUJFWSA-N

Molfile:  

 
     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
   39.3600  -19.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3588  -20.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0669  -21.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7765  -20.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7737  -19.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0651  -19.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.4799  -19.5650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.1891  -19.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.8953  -19.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.8922  -18.7425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   43.5984  -18.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.5953  -17.5141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   44.3076  -18.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.3107  -19.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.6045  -19.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.4849  -21.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.4862  -22.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.1919  -20.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6522  -19.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  9  8  1  6
  9 15  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
  4 16  1  0
 16 17  1  0
 16 18  1  0
  1 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4785314

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 260.33

Molecular Weight (Monoisotopic): 260.1412

AlogP: 3.37

#Rotatable Bonds: 4

Polar Surface Area: 35.53

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.29

CX LogD: 4.29

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.78

Np Likeness Score: 0.85

References

1. Xu HW,Jia S,Liu M,Li X,Meng X,Wu X,Yu L,Wang M,Jin CY.  (2020)  A low toxic CRM1 degrader: Synthesis and anti-proliferation on MGC803 and HGC27.,  206  [PMID:32810752] [10.1016/j.ejmech.2020.112708]

Source

Source(1):

• Scientific Literature