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

ID: ALA5169478

Chembl Id: CHEMBL5169478

PubChem CID: 165117348

Max Phase: Preclinical

Molecular Formula: C26H20F3N5O3

Molecular Weight: 507.47

Names and Identifiers

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

Standard InChI:  InChI=1S/C26H20F3N5O3/c27-26(28,29)20-7-3-17(4-8-20)23-32-25(37-33-23)18-5-9-21(10-6-18)31-24(36)19-12-22(35)34(15-19)14-16-2-1-11-30-13-16/h1-11,13,19H,12,14-15H2,(H,31,36)

Standard InChI Key:  PTWLEAFJJLZTMA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5169478

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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: 507.47

Molecular Weight (Monoisotopic): 507.1518

AlogP: 4.80

#Rotatable Bonds: 6

Polar Surface Area: 101.22

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.29

CX Basic pKa: 4.81

CX LogP: 4.17

CX LogD: 4.17

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.40

Np Likeness Score: -1.98

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