5-{[{4-[(4-butylphenyl)ethynyl]benzyl}(hexyl)amino]carbonyl}-2-hydroxy-benzoic acid

ID: ALA4103320

Chembl Id: CHEMBL4103320

PubChem CID: 57554513

Max Phase: Preclinical

Molecular Formula: C33H37NO4

Molecular Weight: 511.66

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCN(Cc1ccc(C#Cc2ccc(CCCC)cc2)cc1)C(=O)c1ccc(O)c(C(=O)O)c1

Standard InChI:  InChI=1S/C33H37NO4/c1-3-5-7-8-22-34(32(36)29-20-21-31(35)30(23-29)33(37)38)24-28-18-16-27(17-19-28)15-14-26-12-10-25(11-13-26)9-6-4-2/h10-13,16-21,23,35H,3-9,22,24H2,1-2H3,(H,37,38)

Standard InChI Key:  NKPCGGOBSDYZNF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4103320

   5-{[{4-[(4-Butylphenyl)ethynyl]benzyl}(hexyl)amino]carbonyl)-2-hydroxybenzoic 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: 511.66

Molecular Weight (Monoisotopic): 511.2723

AlogP: 7.06

#Rotatable Bonds: 12

Polar Surface Area: 77.84

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 2.58

CX Basic pKa: ┄

CX LogP: 9.18

CX LogD: 5.67

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.20

Np Likeness Score: -0.58

References

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

Source

Source(1):

• Patent Bioactivity Data