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

ID: ALA4063482

Chembl Id: CHEMBL4063482

Cas Number: 866931-06-8

PubChem CID: 11497282

Max Phase: Preclinical

Molecular Formula: C32H37NO3

Molecular Weight: 483.65

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C32H37NO3/c1-3-5-7-8-22-33(29-20-21-31(34)30(23-29)32(35)36)24-28-18-16-27(17-19-28)15-14-26-12-10-25(11-13-26)9-6-4-2/h10-13,16-21,23,34H,3-9,22,24H2,1-2H3,(H,35,36)

Standard InChI Key:  FQMKKDYJAKJVRO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4063482

   5-((4-((4-Butylphenyl)ethynyl)benzyl)(hexyl)amino)-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: 483.65

Molecular Weight (Monoisotopic): 483.2773

AlogP: 7.42

#Rotatable Bonds: 12

Polar Surface Area: 60.77

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 2.05

CX Basic pKa: 5.96

CX LogP: 7.89

CX LogD: 6.75

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.21

Np Likeness Score: -0.38

References

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

2. Shen D, Chen W, Zhu J, Wu G, Shen R, Xi M, Sun H..  (2020)  Therapeutic potential of targeting SHP2 in human developmental disorders and cancers.,  190  [PMID:32061959] [10.1016/j.ejmech.2020.112117]

Source

Source(2):

• Scientific Literature
• Patent Bioactivity Data