N-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-5-oxo-1-(3-pyridylmethyl)pyrrolidine-3-carboxamide

ID: ALA5174579

Chembl Id: CHEMBL5174579

PubChem CID: 165117374

Max Phase: Preclinical

Molecular Formula: C26H23N5O4

Molecular Weight: 469.50

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2noc(-c3ccc(NC(=O)C4CC(=O)N(Cc5cccnc5)C4)cc3)n2)cc1

Standard InChI:  InChI=1S/C26H23N5O4/c1-34-22-10-6-18(7-11-22)24-29-26(35-30-24)19-4-8-21(9-5-19)28-25(33)20-13-23(32)31(16-20)15-17-3-2-12-27-14-17/h2-12,14,20H,13,15-16H2,1H3,(H,28,33)

Standard InChI Key:  VKUNWVILGUQAHJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5174579

   ---

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: 469.50

Molecular Weight (Monoisotopic): 469.1750

AlogP: 3.79

#Rotatable Bonds: 7

Polar Surface Area: 110.45

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.29

CX Basic pKa: 4.81

CX LogP: 3.10

CX LogD: 3.09

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.44

Np Likeness Score: -1.84

References

1. Gay EA, Guan D, Van Voorhies K, Vasukuttan V, Mathews KM, Besheer J, Jin C..  (2022)  Discovery and Characterization of the First Nonpeptide Antagonists for the Relaxin-3/RXFP3 System.,  65  (11.0): [PMID:35594150] [10.1021/acs.jmedchem.2c00508]

Source

Source(1):

• Scientific Literature