3-[2-isobutoxy-5-(4-isobutoxybenzoyl)phenyl]propionamide

ID: ALA199720

Chembl Id: CHEMBL199720

PubChem CID: 11639867

Max Phase: Preclinical

Molecular Formula: C24H31NO4

Molecular Weight: 397.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)COc1ccc(C(=O)c2ccc(OCC(C)C)c(CCC(N)=O)c2)cc1

Standard InChI:  InChI=1S/C24H31NO4/c1-16(2)14-28-21-9-5-18(6-10-21)24(27)20-7-11-22(29-15-17(3)4)19(13-20)8-12-23(25)26/h5-7,9-11,13,16-17H,8,12,14-15H2,1-4H3,(H2,25,26)

Standard InChI Key:  SFAFIAIUBCBGSG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA199720

   3-[2-(2-Methylpropoxy)-5-[4-(2-methylpropoxy)benzoyl]phenyl]propanamide

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: 397.52

Molecular Weight (Monoisotopic): 397.2253

AlogP: 4.41

#Rotatable Bonds: 11

Polar Surface Area: 78.62

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.88

CX LogD: 4.88

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.57

Np Likeness Score: -0.44

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