3-[2-isobutoxy-5-(4-propoxybenzoyl)phenyl]propionic acid

ID: ALA201079

Chembl Id: CHEMBL201079

PubChem CID: 11516540

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)c(CCC(=O)O)c2)cc1

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

Standard InChI Key:  JRVGSKYRNMMJGV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA201079

   3-[2-Isobutoxy-5-(4-propoxybenzoyl)phenyl]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: 3.90

CX Basic pKa: ┄

CX LogP: 5.32

CX LogD: 2.11

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.57

Np Likeness Score: -0.33

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