trans-1-(4-chlorophenyl)-3-(4-(4-methoxyphenyl)-1-(pyridazin-4-yl)piperidin-3-yl)urea

ID: ALA5290016

Chembl Id: CHEMBL5290016

Max Phase: Preclinical

Molecular Formula: C23H24ClN5O2

Molecular Weight: 437.93

Names and Identifiers

Canonical SMILES:  COc1ccc([C@H]2CCN(c3ccnnc3)C[C@@H]2NC(=O)Nc2ccc(Cl)cc2)cc1

Standard InChI:  InChI=1S/C23H24ClN5O2/c1-31-20-8-2-16(3-9-20)21-11-13-29(19-10-12-25-26-14-19)15-22(21)28-23(30)27-18-6-4-17(24)5-7-18/h2-10,12,14,21-22H,11,13,15H2,1H3,(H2,27,28,30)/t21-,22+/m1/s1

Standard InChI Key:  SMWAXAPTBWGUEQ-YADHBBJMSA-N

Alternative Forms

1. Parent:

   

   ALA5290016

   ---

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: 437.93

Molecular Weight (Monoisotopic): 437.1619

AlogP: 4.32

#Rotatable Bonds: 5

Polar Surface Area: 79.38

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.51

CX Basic pKa: 6.19

CX LogP: 3.22

CX LogD: 3.20

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.62

Np Likeness Score: -1.22

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