3-(3-(2-cyclopentyl-2-(4-(5-isobutylpyridin-3-yl)phenyl)acetamido)-2-methylphenyl)propanoic acid

ID: ALA4524932

Chembl Id: CHEMBL4524932

PubChem CID: 132223628

Max Phase: Preclinical

Molecular Formula: C32H38N2O3

Molecular Weight: 498.67

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1c(CCC(=O)O)cccc1NC(=O)C(c1ccc(-c2cncc(CC(C)C)c2)cc1)C1CCCC1

Standard InChI:  InChI=1S/C32H38N2O3/c1-21(2)17-23-18-28(20-33-19-23)25-11-13-27(14-12-25)31(26-7-4-5-8-26)32(37)34-29-10-6-9-24(22(29)3)15-16-30(35)36/h6,9-14,18-21,26,31H,4-5,7-8,15-17H2,1-3H3,(H,34,37)(H,35,36)

Standard InChI Key:  STCYPKHHZKEGMK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4524932

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 498.67

Molecular Weight (Monoisotopic): 498.2882

AlogP: 7.19

#Rotatable Bonds: 10

Polar Surface Area: 79.29

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.16

CX Basic pKa: 5.20

CX LogP: 6.44

CX LogD: 4.56

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.31

Np Likeness Score: -0.54

References

1. Koppitz M, Bräuer N, Ter Laak A, Irlbacher H, Rotgeri A, Coelho AM, Walter D, Steinmeyer A, Zollner TM, Peters M, Nagel J..  (2019)  Discovery and optimization of pyridyl-cycloalkyl-carboxylic acids as inhibitors of microsomal prostaglandin E synthase-1 for the treatment of endometriosis.,  29  (18): [PMID:31362919] [10.1016/j.bmcl.2019.07.007]

Source

Source(1):

• Scientific Literature