(S)-2-(3-(4-chlorophenyl)ureido)-3-(4-ethylphenyl)-N'-(2-hydroxyethoxy)propanimidamide

ID: ALA5274399

Chembl Id: CHEMBL5274399

Max Phase: Preclinical

Molecular Formula: C20H25ClN4O3

Molecular Weight: 404.90

Names and Identifiers

Canonical SMILES:  CCc1ccc(C[C@H](NC(=O)Nc2ccc(Cl)cc2)/C(N)=N/OCCO)cc1

Standard InChI:  InChI=1S/C20H25ClN4O3/c1-2-14-3-5-15(6-4-14)13-18(19(22)25-28-12-11-26)24-20(27)23-17-9-7-16(21)8-10-17/h3-10,18,26H,2,11-13H2,1H3,(H2,22,25)(H2,23,24,27)/t18-/m0/s1

Standard InChI Key:  ASBYKBTURIXZGK-SFHVURJKSA-N

Alternative Forms

1. Parent:

   

   ALA5274399

   ---

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: 404.90

Molecular Weight (Monoisotopic): 404.1615

AlogP: 2.92

#Rotatable Bonds: 9

Polar Surface Area: 108.97

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.46

CX Basic pKa: 5.62

CX LogP: 3.31

CX LogD: 3.31

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.22

Np Likeness Score: -1.02

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