(R)-N-(4'-(3-(3-(3-fluoro-5-(trifluoromethyl)pyridin-2-yl)ureido)-2-oxopiperidin-1-yl)-3'-methoxy-[1,1'-biphenyl]-2-yl)methanesulfonamide

ID: ALA5284802

Max Phase: Preclinical

Molecular Formula: C26H25F4N5O5S

Molecular Weight: 595.58

Names and Identifiers

Canonical SMILES:  COc1cc(-c2ccccc2NS(C)(=O)=O)ccc1N1CCC[C@@H](NC(=O)Nc2ncc(C(F)(F)F)cc2F)C1=O

Standard InChI:  InChI=1S/C26H25F4N5O5S/c1-40-22-12-15(17-6-3-4-7-19(17)34-41(2,38)39)9-10-21(22)35-11-5-8-20(24(35)36)32-25(37)33-23-18(27)13-16(14-31-23)26(28,29)30/h3-4,6-7,9-10,12-14,20,34H,5,8,11H2,1-2H3,(H2,31,32,33,37)/t20-/m1/s1

Standard InChI Key:  BURKKFWHPLNTHR-HXUWFJFHSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5284802

   ---

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: 595.58

Molecular Weight (Monoisotopic): 595.1513

AlogP: 4.60

#Rotatable Bonds: 7

Polar Surface Area: 129.73

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.10

CX Basic pKa: 1.61

CX LogP: 2.76

CX LogD: 2.75

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.34

Np Likeness Score: -1.52

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