(R)-4'-(2-oxo-3-(3-(4-(trifluoromethyl)phenyl)ureido)piperidin-1-yl)-[1,1'-biphenyl]-2-carboxamide

ID: ALA5283144

Max Phase: Preclinical

Molecular Formula: C26H23F3N4O3

Molecular Weight: 496.49

Names and Identifiers

Canonical SMILES:  NC(=O)c1ccccc1-c1ccc(N2CCC[C@@H](NC(=O)Nc3ccc(C(F)(F)F)cc3)C2=O)cc1

Standard InChI:  InChI=1S/C26H23F3N4O3/c27-26(28,29)17-9-11-18(12-10-17)31-25(36)32-22-6-3-15-33(24(22)35)19-13-7-16(8-14-19)20-4-1-2-5-21(20)23(30)34/h1-2,4-5,7-14,22H,3,6,15H2,(H2,30,34)(H2,31,32,36)/t22-/m1/s1

Standard InChI Key:  PURUWPLYNJDKEY-JOCHJYFZSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5283144

   ---

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: 496.49

Molecular Weight (Monoisotopic): 496.1722

AlogP: 4.79

#Rotatable Bonds: 5

Polar Surface Area: 104.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.43

CX Basic pKa: ┄

CX LogP: 3.87

CX LogD: 3.87

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.47

Np Likeness Score: -1.39

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