1-(4-chlorophenyl)-3-((3R,4R)-1-(cyclopropylmethyl)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopiperidin-3-yl)urea

ID: ALA5267736

Chembl Id: CHEMBL5267736

Max Phase: Preclinical

Molecular Formula: C23H24ClF2N3O3

Molecular Weight: 463.91

Names and Identifiers

Canonical SMILES:  COc1cc(F)c([C@H]2CCN(CC3CC3)C(=O)[C@@H]2NC(=O)Nc2ccc(Cl)cc2)c(F)c1

Standard InChI:  InChI=1S/C23H24ClF2N3O3/c1-32-16-10-18(25)20(19(26)11-16)17-8-9-29(12-13-2-3-13)22(30)21(17)28-23(31)27-15-6-4-14(24)5-7-15/h4-7,10-11,13,17,21H,2-3,8-9,12H2,1H3,(H2,27,28,31)/t17-,21-/m1/s1

Standard InChI Key:  POKZWNNAFIDSMX-DYESRHJHSA-N

Alternative Forms

1. Parent:

   

   ALA5267736

   ---

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: 463.91

Molecular Weight (Monoisotopic): 463.1474

AlogP: 4.54

#Rotatable Bonds: 6

Polar Surface Area: 70.67

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.46

CX Basic pKa: ┄

CX LogP: 3.85

CX LogD: 3.85

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.66

Np Likeness Score: -1.05

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