3-[5-(4-isobutoxybenzoyl)-2-propoxyphenyl]propionic acid

ID: ALA380121

Chembl Id: CHEMBL380121

PubChem CID: 11682452

Max Phase: Preclinical

Molecular Formula: C23H28O5

Molecular Weight: 384.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCOc1ccc(C(=O)c2ccc(OCC(C)C)cc2)cc1CCC(=O)O

Standard InChI:  InChI=1S/C23H28O5/c1-4-13-27-21-11-7-19(14-18(21)8-12-22(24)25)23(26)17-5-9-20(10-6-17)28-15-16(2)3/h5-7,9-11,14,16H,4,8,12-13,15H2,1-3H3,(H,24,25)

Standard InChI Key:  BJPJPSSSIHSEJF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA380121

   3-[5-(4-Isobutoxybenzoyl)-2-propoxyphenyl]propionic 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: 384.47

Molecular Weight (Monoisotopic): 384.1937

AlogP: 4.76

#Rotatable Bonds: 11

Polar Surface Area: 72.83

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.83

CX Basic pKa: ┄

CX LogP: 5.32

CX LogD: 2.07

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.57

Np Likeness Score: -0.32

References

1. Tsuchida K, Chaki H, Takakura T, Kotsubo H, Tanaka T, Aikawa Y, Shiozawa S, Hirono S..  (2006)  Discovery of nonpeptidic small-molecule AP-1 inhibitors: lead hopping based on a three-dimensional pharmacophore model.,  49  (1): [PMID:16392794] [10.1021/jm050550d]

Source

Source(1):

• Scientific Literature