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

ID: ALA5202616

Chembl Id: CHEMBL5202616

PubChem CID: 168293056

Max Phase: Preclinical

Molecular Formula: C28H27N5O3

Molecular Weight: 481.56

Names and Identifiers

Canonical SMILES:  CC(C)c1ccc(-c2noc(-c3ccc(NC(=O)C4CC(=O)N(Cc5cccnc5)C4)cc3)n2)cc1

Standard InChI:  InChI=1S/C28H27N5O3/c1-18(2)20-5-7-21(8-6-20)26-31-28(36-32-26)22-9-11-24(12-10-22)30-27(35)23-14-25(34)33(17-23)16-19-4-3-13-29-15-19/h3-13,15,18,23H,14,16-17H2,1-2H3,(H,30,35)

Standard InChI Key:  RKFMGBGEWPEWCD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5202616

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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: 481.56

Molecular Weight (Monoisotopic): 481.2114

AlogP: 4.91

#Rotatable Bonds: 7

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: 4.52

CX LogD: 4.52

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.40

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