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

ID: ALA5205183

PubChem CID: 163238225

Max Phase: Preclinical

Molecular Formula: C27H30F3N5O4

Molecular Weight: 545.56

Names and Identifiers

Canonical SMILES:  CC(C(=O)Nc1ccc(Oc2ccc(F)cc2)cn1)N1CCC(F)(F)C(c2c[nH]c(=O)c(CNCCO)c2)C1

Standard InChI:  InChI=1S/C27H30F3N5O4/c1-17(25(37)34-24-7-6-22(15-32-24)39-21-4-2-20(28)3-5-21)35-10-8-27(29,30)23(16-35)18-12-19(13-31-9-11-36)26(38)33-14-18/h2-7,12,14-15,17,23,31,36H,8-11,13,16H2,1H3,(H,33,38)(H,32,34,37)

Standard InChI Key:  HUNCOHOXANXUCG-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5205183

   ---

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: 545.56

Molecular Weight (Monoisotopic): 545.2250

AlogP: 3.24

#Rotatable Bonds: 10

Polar Surface Area: 119.58

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.86

CX Basic pKa: 8.49

CX LogP: 1.79

CX LogD: 0.61

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.29

Np Likeness Score: -0.89

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