2-(4-(4-hydroxybenzyl)-3,5-dimerhylphenoxy)acetic acid

ID: ALA4778737

PubChem CID: 162661242

Max Phase: Preclinical

Molecular Formula: C17H18O4

Molecular Weight: 286.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(OCC(=O)O)cc(C)c1Cc1ccc(O)cc1

Standard InChI:  InChI=1S/C17H18O4/c1-11-7-15(21-10-17(19)20)8-12(2)16(11)9-13-3-5-14(18)6-4-13/h3-8,18H,9-10H2,1-2H3,(H,19,20)

Standard InChI Key:  IZDOHLGFNXPMME-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
   38.7120   -3.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7108   -3.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4189   -4.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1285   -3.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1257   -3.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4171   -2.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0028   -4.3395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.8319   -2.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.5411   -3.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.5409   -3.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.2493   -4.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.9564   -3.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.9507   -3.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.2417   -2.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.6662   -4.3173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   44.3718   -3.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.0816   -4.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.0884   -5.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.2344   -1.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.7866   -3.8968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.8338   -4.3275    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
  2  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 14 19  1  0
 17 20  2  0
 10 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4778737

   ---

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: 286.33

Molecular Weight (Monoisotopic): 286.1205

AlogP: 3.06

#Rotatable Bonds: 5

Polar Surface Area: 66.76

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.91

CX Basic pKa: ┄

CX LogP: 4.11

CX LogD: 0.90

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.89

Np Likeness Score: -0.05

References

1. Runfola M,Sestito S,Bellusci L,La Pietra V,D'Amore VM,Kowalik MA,Chiellini G,Gul S,Perra A,Columbano A,Marinelli L,Novellino E,Rapposelli S.  (2020)  Design, synthesis and biological evaluation of novel TRβ selective agonists sustained by ADME-toxicity analysis.,  188  [PMID:31931337] [10.1016/j.ejmech.2019.112006]

Source

Source(1):

• Scientific Literature