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

ID: ALA5209142

PubChem CID: 165117354

Max Phase: Preclinical

Molecular Formula: C26H23N5O3

Molecular Weight: 453.50

Names and Identifiers

Canonical SMILES:  Cc1cccc(-c2noc(-c3ccc(NC(=O)C4CC(=O)N(Cc5cccnc5)C4)cc3)n2)c1

Standard InChI:  InChI=1S/C26H23N5O3/c1-17-4-2-6-20(12-17)24-29-26(34-30-24)19-7-9-22(10-8-19)28-25(33)21-13-23(32)31(16-21)15-18-5-3-11-27-14-18/h2-12,14,21H,13,15-16H2,1H3,(H,28,33)

Standard InChI Key:  MKSGJDMKVXLTSQ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5209142

   ---

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: 453.50

Molecular Weight (Monoisotopic): 453.1801

AlogP: 4.09

#Rotatable Bonds: 6

Polar Surface Area: 101.22

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.29

CX Basic pKa: 4.81

CX LogP: 3.79

CX LogD: 3.79

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.47

Np Likeness Score: -2.08

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