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

ID: ALA5178935

Chembl Id: CHEMBL5178935

PubChem CID: 165117378

Max Phase: Preclinical

Molecular Formula: C25H20FN5O3

Molecular Weight: 457.47

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(-c2nc(-c3ccc(F)cc3)no2)cc1)C1CC(=O)N(Cc2cccnc2)C1

Standard InChI:  InChI=1S/C25H20FN5O3/c26-20-7-3-17(4-8-20)23-29-25(34-30-23)18-5-9-21(10-6-18)28-24(33)19-12-22(32)31(15-19)14-16-2-1-11-27-13-16/h1-11,13,19H,12,14-15H2,(H,28,33)

Standard InChI Key:  WLVHLYHTUFAIRF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5178935

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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: 457.47

Molecular Weight (Monoisotopic): 457.1550

AlogP: 3.92

#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: 3.44

CX LogD: 3.44

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.47

Np Likeness Score: -2.11

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