(R)-1-(4-chlorophenyl)-3-(1-(2'-(dimethylphosphoryl)-2,3-difluoro-[1,1'-biphenyl]-4-yl)-2-oxopyrrolidin-3-yl)urea

ID: ALA5284060

Max Phase: Preclinical

Molecular Formula: C25H23ClF2N3O3P

Molecular Weight: 517.90

Names and Identifiers

Canonical SMILES:  CP(C)(=O)c1ccccc1-c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(Cl)cc3)C2=O)c(F)c1F

Standard InChI:  InChI=1S/C25H23ClF2N3O3P/c1-35(2,34)21-6-4-3-5-17(21)18-11-12-20(23(28)22(18)27)31-14-13-19(24(31)32)30-25(33)29-16-9-7-15(26)8-10-16/h3-12,19H,13-14H2,1-2H3,(H2,29,30,33)/t19-/m1/s1

Standard InChI Key:  IBGZUUXZJGDMAS-LJQANCHMSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5284060

   ---

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: 517.90

Molecular Weight (Monoisotopic): 517.1134

AlogP: 5.46

#Rotatable Bonds: 5

Polar Surface Area: 78.51

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.41

CX Basic pKa: ┄

CX LogP: 4.31

CX LogD: 4.31

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.44

Np Likeness Score: -1.18

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