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

ID: ALA5285824

Chembl Id: CHEMBL5285824

Max Phase: Preclinical

Molecular Formula: C19H20ClN3O3

Molecular Weight: 373.84

Names and Identifiers

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

Standard InChI:  InChI=1S/C19H20ClN3O3/c1-26-15-8-2-12(3-9-15)16-10-11-21-18(24)17(16)23-19(25)22-14-6-4-13(20)5-7-14/h2-9,16-17H,10-11H2,1H3,(H,21,24)(H2,22,23,25)/t16-,17-/m1/s1

Standard InChI Key:  LUMCHLIFCNVZOU-IAGOWNOFSA-N

Alternative Forms

1. Parent:

   

   ALA5285824

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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: 373.84

Molecular Weight (Monoisotopic): 373.1193

AlogP: 3.14

#Rotatable Bonds: 4

Polar Surface Area: 79.46

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.26

CX Basic pKa: ┄

CX LogP: 2.56

CX LogD: 2.56

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.77

Np Likeness Score: -0.72

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