(S)-2-((S)-4,4-difluoro-3-(5-(methylsulfonylmethyl)-6-oxo-1,6-dihydropyridin-3-yl)piperidin-1-yl)-N-(5-(2,4-difluorophenoxy)pyridin-2-yl)propanamide

ID: ALA5205680

PubChem CID: 163238057

Max Phase: Preclinical

Molecular Formula: C26H26F4N4O5S

Molecular Weight: 582.58

Names and Identifiers

Canonical SMILES:  C[C@@H](C(=O)Nc1ccc(Oc2ccc(F)cc2F)cn1)N1CCC(F)(F)[C@@H](c2c[nH]c(=O)c(CS(C)(=O)=O)c2)C1

Standard InChI:  InChI=1S/C26H26F4N4O5S/c1-15(24(35)33-23-6-4-19(12-31-23)39-22-5-3-18(27)10-21(22)28)34-8-7-26(29,30)20(13-34)16-9-17(14-40(2,37)38)25(36)32-11-16/h3-6,9-12,15,20H,7-8,13-14H2,1-2H3,(H,32,36)(H,31,33,35)/t15-,20+/m0/s1

Standard InChI Key:  XVYUTJXUHASOSR-MGPUTAFESA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5205680

   ---

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: 582.58

Molecular Weight (Monoisotopic): 582.1560

AlogP: 3.84

#Rotatable Bonds: 8

Polar Surface Area: 121.46

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.55

CX Basic pKa: 5.18

CX LogP: 1.67

CX LogD: 1.67

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.39

Np Likeness Score: -1.21

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