(R)-N-(4'-(3-(3-(4-chlorophenyl)ureido)-2-oxopiperidin-1-yl)-[1,1'-biphenyl]-2-yl)methanesulfonamide

ID: ALA5284349

Max Phase: Preclinical

Molecular Formula: C25H25ClN4O4S

Molecular Weight: 513.02

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)Nc1ccccc1-c1ccc(N2CCC[C@@H](NC(=O)Nc3ccc(Cl)cc3)C2=O)cc1

Standard InChI:  InChI=1S/C25H25ClN4O4S/c1-35(33,34)29-22-6-3-2-5-21(22)17-8-14-20(15-9-17)30-16-4-7-23(24(30)31)28-25(32)27-19-12-10-18(26)11-13-19/h2-3,5-6,8-15,23,29H,4,7,16H2,1H3,(H2,27,28,32)/t23-/m1/s1

Standard InChI Key:  LOSIFPMBGPRRNJ-HSZRJFAPSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5284349

   ---

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: 513.02

Molecular Weight (Monoisotopic): 512.1285

AlogP: 4.70

#Rotatable Bonds: 6

Polar Surface Area: 107.61

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.14

CX Basic pKa: ┄

CX LogP: 3.12

CX LogD: 3.11

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.44

Np Likeness Score: -1.63

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