(E)-3-(4-Methoxyphenyl)-1-(3-phenylpyrrolo[1,2-a]pyrazin-8-yl)prop-2-en-1-one

ID: ALA4520573

PubChem CID: 155542134

Max Phase: Preclinical

Molecular Formula: C23H18N2O2

Molecular Weight: 354.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(/C=C/C(=O)c2ccn3cc(-c4ccccc4)ncc23)cc1

Standard InChI:  InChI=1S/C23H18N2O2/c1-27-19-10-7-17(8-11-19)9-12-23(26)20-13-14-25-16-21(24-15-22(20)25)18-5-3-2-4-6-18/h2-16H,1H3/b12-9+

Standard InChI Key:  WNMLOQSJUNVMPP-FMIVXFBMSA-N

Molfile:  

 
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   20.6377   -5.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3458   -5.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.0526   -4.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.1674   -3.8815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9436   -4.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.9486   -2.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.7234   -1.3779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4301   -2.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2473   -2.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6581   -3.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4745   -3.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8804   -2.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4640   -2.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6489   -2.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6976   -2.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1106   -3.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 26 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4520573

   ---

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: 354.41

Molecular Weight (Monoisotopic): 354.1368

AlogP: 4.91

#Rotatable Bonds: 5

Polar Surface Area: 43.60

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.18

CX LogD: 4.18

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.38

Np Likeness Score: -0.63

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