1-[(3S,4R)-4-(4-chloro-2,6-difluoro-phenyl)-2-oxo-pyrrolidin-3-yl]-3-[1-(6-methyl-2-pyridyl)cyclopropyl]urea

ID: ALA5281612

Max Phase: Preclinical

Molecular Formula: C20H19ClF2N4O2

Molecular Weight: 420.85

Names and Identifiers

Canonical SMILES:  Cc1cccc(C2(NC(=O)N[C@@H]3C(=O)NC[C@H]3c3c(F)cc(Cl)cc3F)CC2)n1

Standard InChI:  InChI=1S/C20H19ClF2N4O2/c1-10-3-2-4-15(25-10)20(5-6-20)27-19(29)26-17-12(9-24-18(17)28)16-13(22)7-11(21)8-14(16)23/h2-4,7-8,12,17H,5-6,9H2,1H3,(H,24,28)(H2,26,27,29)/t12-,17-/m0/s1

Standard InChI Key:  VVUALUDYBZOYKM-SJCJKPOMSA-N

Molfile:  

 
     RDKit          2D

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    0.2554    1.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9701    0.6465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2554    1.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7710    1.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6611   -1.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0774   -1.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6013   -0.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3161   -0.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3177    0.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6059    1.0610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0324    1.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0324    0.2962    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2687   -0.4458    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2910   -2.4629    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 15 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5281612

   ---

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: 420.85

Molecular Weight (Monoisotopic): 420.1165

AlogP: 2.89

#Rotatable Bonds: 4

Polar Surface Area: 83.12

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.72

CX Basic pKa: 4.66

CX LogP: 1.99

CX LogD: 1.99

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.71

Np Likeness Score: -0.83

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