ID: ALA5076914

Max Phase: Preclinical

Molecular Formula: C17H16BrN3O2

Molecular Weight: 374.24

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(Nc1ccc(Br)cc1)NC1CCN(c2ccccc2)C1=O

Standard InChI:  InChI=1S/C17H16BrN3O2/c18-12-6-8-13(9-7-12)19-17(23)20-15-10-11-21(16(15)22)14-4-2-1-3-5-14/h1-9,15H,10-11H2,(H2,19,20,23)

Standard InChI Key:  KCNQCLLNZNTDNL-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 374.24

Molecular Weight (Monoisotopic): 373.0426

AlogP: 3.38

#Rotatable Bonds: 3

Polar Surface Area: 61.44

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.40

CX Basic pKa:

CX LogP: 2.75

CX LogD: 2.75

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.87

Np Likeness Score: -1.72

References

1. Maciuszek M, Ortega-Gomez A, Maas SL, Garrido-Mesa J, Ferraro B, Perretti M, Merritt A, Nicolaes GAF, Soehnlein O, Chapman TM..  (2021)  Design, synthesis, and biological evaluation of novel pyrrolidinone small-molecule Formyl peptide receptor 2 agonists.,  226  [PMID:34536667] [10.1016/j.ejmech.2021.113805]

Source

Source(1):

• Scientific Literature