syn-3-(1-(1H-imidazol-2-yl)-2-methylpropyl)-6-(8-fluoronaphthalen-2-yl)pyridin-2(1H)-one

ID: ALA4740657

PubChem CID: 137487264

Max Phase: Preclinical

Molecular Formula: C23H21FN2O4

Molecular Weight: 408.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)[C@H](C[C@@H]1OC(=O)NC1=O)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O

Standard InChI:  InChI=1S/C23H21FN2O4/c1-12(2)16(11-20-22(28)26-23(29)30-20)15-8-9-19(25-21(15)27)14-7-6-13-4-3-5-18(24)17(13)10-14/h3-10,12,16,20H,11H2,1-2H3,(H,25,27)(H,26,28,29)/t16-,20-/m0/s1

Standard InChI Key:  APGRDJVFQHCAOP-JXFKEZNVSA-N

Molfile:  

 
     RDKit          2D

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   39.3269  -21.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3269  -20.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6215  -20.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2061  -20.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2079  -21.8095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   42.1480  -20.5791    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   37.2020  -19.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4889  -18.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7444  -19.2865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.1946  -18.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6002  -17.9723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.4002  -18.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0012  -17.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.3809  -18.7736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  7 23  1  0
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 26 30  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4740657

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 408.43

Molecular Weight (Monoisotopic): 408.1485

AlogP: 4.10

#Rotatable Bonds: 5

Polar Surface Area: 88.26

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.64

CX Basic pKa: ┄

CX LogP: 3.32

CX LogD: 2.52

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.67

Np Likeness Score: -0.41

References

1. Zhang X,Zhu B,Guo L,Bakaj I,Rankin M,Ho G,Kauffman J,Lee SP,Norquay L,Macielag MJ.  (2021)  Discovery of a Novel Series of Pyridone-Based EP3 Antagonists for the Treatment of Type 2 Diabetes.,  12  (3): [PMID:33738072] [10.1021/acsmedchemlett.0c00667]

Source

Source(1):

• Scientific Literature