(S)-N-(1-amino-3-(4-chlorophenyl)-2-(3-(4-chlorophenyl)ureido)propylidene)-3-hydroxypropanamide

ID: ALA5286212

Chembl Id: CHEMBL5286212

Max Phase: Preclinical

Molecular Formula: C19H20Cl2N4O3

Molecular Weight: 423.30

Names and Identifiers

Canonical SMILES:  N/C(=N\C(=O)CCO)[C@H](Cc1ccc(Cl)cc1)NC(=O)Nc1ccc(Cl)cc1

Standard InChI:  InChI=1S/C19H20Cl2N4O3/c20-13-3-1-12(2-4-13)11-16(18(22)25-17(27)9-10-26)24-19(28)23-15-7-5-14(21)6-8-15/h1-8,16,26H,9-11H2,(H2,22,25,27)(H2,23,24,28)/t16-/m0/s1

Standard InChI Key:  UWZFWAKDXDFCQH-INIZCTEOSA-N

Alternative Forms

1. Parent:

   

   ALA5286212

   ---

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: 423.30

Molecular Weight (Monoisotopic): 422.0912

AlogP: 2.99

#Rotatable Bonds: 7

Polar Surface Area: 116.81

Molecular Species: NEUTRAL

HBA: 3

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.47

CX Basic pKa: 3.58

CX LogP: 2.23

CX LogD: 2.23

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.40

Np Likeness Score: -0.91

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