2-(4,4-difluoro-3-(6-oxo-1,6-dihydropyridin-3-yl)cyclohexyl)-N-(5-(4-fluorophenoxy)pyridin-2-yl)propanamide

ID: ALA5191640

PubChem CID: 163237683

Max Phase: Preclinical

Molecular Formula: C25H24F3N3O3

Molecular Weight: 471.48

Names and Identifiers

Canonical SMILES:  CC(C(=O)Nc1ccc(Oc2ccc(F)cc2)cn1)C1CCC(F)(F)C(c2ccc(=O)[nH]c2)C1

Standard InChI:  InChI=1S/C25H24F3N3O3/c1-15(16-10-11-25(27,28)21(12-16)17-2-9-23(32)30-13-17)24(33)31-22-8-7-20(14-29-22)34-19-5-3-18(26)4-6-19/h2-9,13-16,21H,10-12H2,1H3,(H,30,32)(H,29,31,33)

Standard InChI Key:  PXTGCCQQYUKLIU-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   -3.2826    2.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2906   -4.9983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 31 32  2  0
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 30 33  2  0
  4 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5191640

   ---

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: 471.48

Molecular Weight (Monoisotopic): 471.1770

AlogP: 5.50

#Rotatable Bonds: 6

Polar Surface Area: 84.08

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.09

CX Basic pKa: 3.34

CX LogP: 3.95

CX LogD: 3.95

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.50

Np Likeness Score: -0.60

References

1. Sabnis RW..  (2022)  Novel MRGX2 Antagonists for Treating Diseases.,  13  (7.0): [PMID:35928854] [10.1021/acsmedchemlett.2c00262]

Source

Source(1):

• Scientific Literature