(S)-3-(4-cyanophenyl)-2-(3-(4-hydroxyphenyl)ureido)-N-((1-phenylcyclopropyl)methyl)propanamide

ID: ALA5283242

Max Phase: Preclinical

Molecular Formula: C27H26N4O3

Molecular Weight: 454.53

Names and Identifiers

Canonical SMILES:  N#Cc1ccc(C[C@H](NC(=O)Nc2ccc(O)cc2)C(=O)NCC2(c3ccccc3)CC2)cc1

Standard InChI:  InChI=1S/C27H26N4O3/c28-17-20-8-6-19(7-9-20)16-24(31-26(34)30-22-10-12-23(32)13-11-22)25(33)29-18-27(14-15-27)21-4-2-1-3-5-21/h1-13,24,32H,14-16,18H2,(H,29,33)(H2,30,31,34)/t24-/m0/s1

Standard InChI Key:  VGPZEDCNIZBABH-DEOSSOPVSA-N

Molfile:  

 
     RDKit          2D

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 28 33  1  0
 31 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5283242

   ---

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: 454.53

Molecular Weight (Monoisotopic): 454.2005

AlogP: 3.84

#Rotatable Bonds: 8

Polar Surface Area: 114.25

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.39

CX Basic pKa: ┄

CX LogP: 4.07

CX LogD: 4.06

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.39

Np Likeness Score: -0.92

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