(R)-3-(4-hydroxyphenyl)-2-(3-(4-methoxyphenyl)ureido)-N-((1-phenylcyclopropyl)methyl)propanamide

ID: ALA5282050

Max Phase: Preclinical

Molecular Formula: C27H29N3O4

Molecular Weight: 459.55

Names and Identifiers

Canonical SMILES:  COc1ccc(NC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)NCC2(c3ccccc3)CC2)cc1

Standard InChI:  InChI=1S/C27H29N3O4/c1-34-23-13-9-21(10-14-23)29-26(33)30-24(17-19-7-11-22(31)12-8-19)25(32)28-18-27(15-16-27)20-5-3-2-4-6-20/h2-14,24,31H,15-18H2,1H3,(H,28,32)(H2,29,30,33)/t24-/m1/s1

Standard InChI Key:  HEDMOEAQWTUYFV-XMMPIXPASA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5282050

   ---

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: 459.55

Molecular Weight (Monoisotopic): 459.2158

AlogP: 3.98

#Rotatable Bonds: 9

Polar Surface Area: 99.69

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.50

CX Basic pKa: ┄

CX LogP: 4.05

CX LogD: 4.05

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.39

Np Likeness Score: -0.64

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