{{4-[(4-hexylphenyl)ethynyl]benzyl}[4-(trifluoromethyl)benzyl]amino}-(oxo)acetic acid

ID: ALA4083629

Chembl Id: CHEMBL4083629

PubChem CID: 10129523

Max Phase: Preclinical

Molecular Formula: C31H30F3NO3

Molecular Weight: 521.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCc1ccc(C#Cc2ccc(CN(Cc3ccc(C(F)(F)F)cc3)C(=O)C(=O)O)cc2)cc1

Standard InChI:  InChI=1S/C31H30F3NO3/c1-2-3-4-5-6-23-7-9-24(10-8-23)11-12-25-13-15-26(16-14-25)21-35(29(36)30(37)38)22-27-17-19-28(20-18-27)31(32,33)34/h7-10,13-20H,2-6,21-22H2,1H3,(H,37,38)

Standard InChI Key:  NWAHBKILAVNPFN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4083629

   2-[[4-[2-(4-Hexylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic 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: 521.58

Molecular Weight (Monoisotopic): 521.2178

AlogP: 6.84

#Rotatable Bonds: 9

Polar Surface Area: 57.61

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 2.92

CX Basic pKa: ┄

CX LogP: 8.56

CX LogD: 5.08

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.19

Np Likeness Score: -0.56

References

1.  (2011)  GLEPP-1 inhibitors in the treatment of autoimmune and/or inflammatory disorders, 

Source

Source(1):

• Patent Bioactivity Data