trans-1-(4-chlorophenyl)-3-(4-(2,6-difluoro-4-methoxyphenyl)-1-(3,3-difluoropropyl)piperidin-3-yl)urea

ID: ALA5286200

Chembl Id: CHEMBL5286200

Max Phase: Preclinical

Molecular Formula: C22H24ClF4N3O2

Molecular Weight: 473.90

Names and Identifiers

Canonical SMILES:  COc1cc(F)c([C@H]2CCN(CCC(F)F)C[C@@H]2NC(=O)Nc2ccc(Cl)cc2)c(F)c1

Standard InChI:  InChI=1S/C22H24ClF4N3O2/c1-32-15-10-17(24)21(18(25)11-15)16-6-8-30(9-7-20(26)27)12-19(16)29-22(31)28-14-4-2-13(23)3-5-14/h2-5,10-11,16,19-20H,6-9,12H2,1H3,(H2,28,29,31)/t16-,19-/m0/s1

Standard InChI Key:  VCXNANLLKWGXHE-LPHOPBHVSA-N

Alternative Forms

1. Parent:

   

   ALA5286200

   ---

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: 473.90

Molecular Weight (Monoisotopic): 473.1493

AlogP: 5.26

#Rotatable Bonds: 7

Polar Surface Area: 53.60

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.51

CX Basic pKa: 6.89

CX LogP: 4.55

CX LogD: 4.44

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.54

Np Likeness Score: -1.29

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]

2. 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