N-(4-bromophenyl)-2-(5-(3-methoxybenzyl)-3-methyl-6-oxo-4-phenylpyridazin-1(6H)-yl)acetamide

ID: ALA5279627

Max Phase: Preclinical

Molecular Formula: C27H24BrN3O3

Molecular Weight: 518.41

Names and Identifiers

Canonical SMILES:  COc1cccc(Cc2c(-c3ccccc3)c(C)nn(CC(=O)Nc3ccc(Br)cc3)c2=O)c1

Standard InChI:  InChI=1S/C27H24BrN3O3/c1-18-26(20-8-4-3-5-9-20)24(16-19-7-6-10-23(15-19)34-2)27(33)31(30-18)17-25(32)29-22-13-11-21(28)12-14-22/h3-15H,16-17H2,1-2H3,(H,29,32)

Standard InChI Key:  OYJTYRBFYHVJQJ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   -3.9284    2.6793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2138    2.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4991    2.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7857   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3582    0.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727   -1.0310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7872    0.2065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5017   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5017   -1.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2182   -1.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6428   -1.4433    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.9284   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2164    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0709    1.0317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
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 25 26  1  0
 26 27  1  0
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 29 30  1  0
 29 31  2  0
 31 32  1  0
 32 26  2  0
 21 33  1  0
 10 33  1  0
 33 34  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA5279627

   ---

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: 518.41

Molecular Weight (Monoisotopic): 517.1001

AlogP: 5.22

#Rotatable Bonds: 7

Polar Surface Area: 73.22

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.69

CX Basic pKa: ┄

CX LogP: 5.09

CX LogD: 5.09

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.36

Np Likeness Score: -1.35

References

1. 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