(E)-1-(3-Phenylpyrrolo[1,2-a]pyrazin-8-yl)-3-(pyridin-2-yl)prop-2-en-1-one

ID: ALA4566643

PubChem CID: 155560937

Max Phase: Preclinical

Molecular Formula: C21H15N3O

Molecular Weight: 325.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(/C=C/c1ccccn1)c1ccn2cc(-c3ccccc3)ncc12

Standard InChI:  InChI=1S/C21H15N3O/c25-21(10-9-17-8-4-5-12-22-17)18-11-13-24-15-19(23-14-20(18)24)16-6-2-1-3-7-16/h1-15H/b10-9+

Standard InChI Key:  KHLPQCLNEMMUJI-MDZDMXLPSA-N

Molfile:  

 
     RDKit          2D

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   31.4964   -5.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   34.3202   -2.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6099   -2.9997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.0293   -2.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0261   -3.8155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.8023   -4.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2852   -3.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8074   -2.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0628   -1.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8768   -1.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5822   -1.3118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.2888   -2.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1060   -2.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5168   -3.3780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.3332   -3.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.7392   -2.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3227   -1.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5076   -1.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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  6  1  1  0
  5  7  1  0
  7  8  2  0
  7 10  1  0
  8 12  1  0
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 11 12  1  0
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 24 25  2  0
 25 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4566643

   ---

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: 325.37

Molecular Weight (Monoisotopic): 325.1215

AlogP: 4.29

#Rotatable Bonds: 4

Polar Surface Area: 47.26

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.51

CX LogP: 3.36

CX LogD: 3.36

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.42

Np Likeness Score: -1.07

References

1. Kim J, Park M, Choi J, Singh DK, Kwon HJ, Kim SH, Kim I..  (2019)  Design, synthesis, and biological evaluation of novel pyrrolo[1,2-a]pyrazine derivatives.,  29  (11): [PMID:30954427] [10.1016/j.bmcl.2019.03.044]

Source

Source(1):

• Scientific Literature