4''-(acetylethylamino)-3''-tert-butyl-4'-(4-hydroxybutoxy)-[1,1';3',1'']terphenyl-4-carboxylic acid

ID: ALA3957342

PubChem CID: 11634780

Max Phase: Preclinical

Molecular Formula: C31H37NO5

Molecular Weight: 503.64

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(C(C)=O)c1ccc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCCCCO)cc1C(C)(C)C

Standard InChI:  InChI=1S/C31H37NO5/c1-6-32(21(2)34)28-15-13-25(20-27(28)31(3,4)5)26-19-24(14-16-29(26)37-18-8-7-17-33)22-9-11-23(12-10-22)30(35)36/h9-16,19-20,33H,6-8,17-18H2,1-5H3,(H,35,36)

Standard InChI Key:  LRWOHFGXGXXCBZ-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3957342

   4-[3-[4-[Acetyl(ethyl)amino]-3-tert-butylphenyl]-4-(4-hydroxybutoxy)phenyl]benzoic 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: 503.64

Molecular Weight (Monoisotopic): 503.2672

AlogP: 6.54

#Rotatable Bonds: 10

Polar Surface Area: 87.07

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.08

CX Basic pKa: ┄

CX LogP: 5.66

CX LogD: 2.55

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.31

Np Likeness Score: -0.37

References

1.  (2008)  Novel ligands that modulate RAR receptors and pharmaceutical/cosmetic compositions comprised thereof, 

Source

Source(1):

• Patent Bioactivity Data