ID: ALA4763673

Max Phase: Preclinical

Molecular Formula: C19H19F2N3O3

Molecular Weight: 375.38

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccc(C)cc2)c(F)c1

Standard InChI:  InChI=1S/C19H19F2N3O3/c1-10-3-5-11(6-4-10)23-19(26)24-17-13(9-22-18(17)25)16-14(20)7-12(27-2)8-15(16)21/h3-8,13,17H,9H2,1-2H3,(H,22,25)(H2,23,24,26)/t13-,17-/m0/s1

Standard InChI Key:  JDZYRVFPDFZSMG-GUYCJALGSA-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: 375.38

Molecular Weight (Monoisotopic): 375.1394

AlogP: 2.69

#Rotatable Bonds: 4

Polar Surface Area: 79.46

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.13

CX Basic pKa:

CX LogP: 2.35

CX LogD: 2.35

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.77

Np Likeness Score: -0.77

References

1. Asahina Y,Wurtz NR,Arakawa K,Carson N,Fujii K,Fukuchi K,Garcia R,Hsu MY,Ishiyama J,Ito B,Kick E,Lupisella J,Matsushima S,Ohata K,Ostrowski J,Saito Y,Tsuda K,Villarreal F,Yamada H,Yamaoka T,Wexler R,Gordon D,Kohno Y.  (2020)  Discovery of BMS-986235/LAR-1219: A Potent Formyl Peptide Receptor 2 (FPR2) Selective Agonist for the Prevention of Heart Failure.,  63  (17): [PMID:32407089] [10.1021/acs.jmedchem.9b02101]

2. Maciuszek M, Cacace A, Brennan E, Godson C, Chapman TM..  (2021)  Recent advances in the design and development of formyl peptide receptor 2 (FPR2/ALX) agonists as pro-resolving agents with diverse therapeutic potential.,  213  [PMID:33486199] [10.1016/j.ejmech.2021.113167]

Source

Source(1):

• Scientific Literature