trans-1-(4-fluorophenyl)-3-(4-(4-methoxyphenyl)-2-oxo-1-(pyridin-3-ylmethyl)piperidin-3-yl)urea

ID: ALA5278464

Chembl Id: CHEMBL5278464

Max Phase: Preclinical

Molecular Formula: C25H25FN4O3

Molecular Weight: 448.50

Names and Identifiers

Canonical SMILES:  COc1ccc([C@H]2CCN(Cc3cccnc3)C(=O)[C@@H]2NC(=O)Nc2ccc(F)cc2)cc1

Standard InChI:  InChI=1S/C25H25FN4O3/c1-33-21-10-4-18(5-11-21)22-12-14-30(16-17-3-2-13-27-15-17)24(31)23(22)29-25(32)28-20-8-6-19(26)7-9-20/h2-11,13,15,22-23H,12,14,16H2,1H3,(H2,28,29,32)/t22-,23-/m1/s1

Standard InChI Key:  OPCAGRQTQBCFJK-DHIUTWEWSA-N

Alternative Forms

1. Parent:

   

   ALA5278464

   ---

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: 448.50

Molecular Weight (Monoisotopic): 448.1911

AlogP: 3.94

#Rotatable Bonds: 6

Polar Surface Area: 83.56

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.79

CX Basic pKa: 4.81

CX LogP: 2.83

CX LogD: 2.83

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.60

Np Likeness Score: -1.24

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