3-[[4-(4-cyanophenyl)phenoxy]methyl]-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylicacid

ID: ALA5285583

Chembl Id: CHEMBL5285583

Max Phase: Preclinical

Molecular Formula: C27H24N2O5

Molecular Weight: 456.50

Names and Identifiers

Canonical SMILES:  COc1ccc(C(=O)N2CCC(COc3ccc(-c4ccc(C#N)cc4)cc3)(C(=O)O)C2)cc1

Standard InChI:  InChI=1S/C27H24N2O5/c1-33-23-10-8-22(9-11-23)25(30)29-15-14-27(17-29,26(31)32)18-34-24-12-6-21(7-13-24)20-4-2-19(16-28)3-5-20/h2-13H,14-15,17-18H2,1H3,(H,31,32)

Standard InChI Key:  MDVYCLAYSVNYDS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5285583

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 456.50

Molecular Weight (Monoisotopic): 456.1685

AlogP: 4.23

#Rotatable Bonds: 7

Polar Surface Area: 99.86

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.79

CX Basic pKa: ┄

CX LogP: 4.01

CX LogD: 0.74

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.57

Np Likeness Score: -0.71

References

1. Sluter MN, Hou R, Li L, Yasmen N, Yu Y, Liu J, Jiang J..  (2021)  EP2 Antagonists (2011-2021): A Decade's Journey from Discovery to Therapeutics.,  64  (16.0): [PMID:34352171] [10.1021/acs.jmedchem.1c00816]

Source

Source(1):

• Scientific Literature