1-benzyl-5-oxo-N-[4-[3-(p-tolyl)-1,2,4-oxadiazol-5-yl]phenyl]pyrrolidine-3-carboxamide

ID: ALA5174194

Chembl Id: CHEMBL5174194

PubChem CID: 50747793

Max Phase: Preclinical

Molecular Formula: C27H24N4O3

Molecular Weight: 452.51

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2noc(-c3ccc(NC(=O)C4CC(=O)N(Cc5ccccc5)C4)cc3)n2)cc1

Standard InChI:  InChI=1S/C27H24N4O3/c1-18-7-9-20(10-8-18)25-29-27(34-30-25)21-11-13-23(14-12-21)28-26(33)22-15-24(32)31(17-22)16-19-5-3-2-4-6-19/h2-14,22H,15-17H2,1H3,(H,28,33)

Standard InChI Key:  NQHZXTJSTCDDNV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5174194

   1-benzyl-N-{4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl}-5-oxopyrrolidine-3-carboxamide

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: 452.51

Molecular Weight (Monoisotopic): 452.1848

AlogP: 4.70

#Rotatable Bonds: 6

Polar Surface Area: 88.33

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.29

CX Basic pKa: ┄

CX LogP: 5.03

CX LogD: 5.03

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.46

Np Likeness Score: -1.82

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