(R)-1-(5-chloropyrazin-2-yl)-3-(1-(2'-(dimethylphosphoryl)-2,3-difluoro-[1,1'-biphenyl]-4-yl)-4,4-dimethyl-2-oxopyrrolidin-3-yl)urea

ID: ALA5283999

Max Phase: Preclinical

Molecular Formula: C25H25ClF2N5O3P

Molecular Weight: 547.93

Names and Identifiers

Canonical SMILES:  CC1(C)CN(c2ccc(-c3ccccc3P(C)(C)=O)c(F)c2F)C(=O)[C@@H]1NC(=O)Nc1cnc(Cl)cn1

Standard InChI:  InChI=1S/C25H25ClF2N5O3P/c1-25(2)13-33(23(34)22(25)32-24(35)31-19-12-29-18(26)11-30-19)16-10-9-15(20(27)21(16)28)14-7-5-6-8-17(14)37(3,4)36/h5-12,22H,13H2,1-4H3,(H2,30,31,32,35)/t22-/m0/s1

Standard InChI Key:  OTLMDKSLNKNQJK-QFIPXVFZSA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA5283999

   ---

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: 547.93

Molecular Weight (Monoisotopic): 547.1352

AlogP: 4.89

#Rotatable Bonds: 5

Polar Surface Area: 104.29

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.11

CX Basic pKa: ┄

CX LogP: 3.86

CX LogD: 3.86

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.44

Np Likeness Score: -0.63

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