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

ID: ALA4514434

PubChem CID: 155539228

Max Phase: Preclinical

Molecular Formula: C22H15FN2O

Molecular Weight: 342.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(/C=C/c1ccccc1F)c1ccn2cc(-c3ccccc3)ncc12

Standard InChI:  InChI=1S/C22H15FN2O/c23-19-9-5-4-6-16(19)10-11-22(26)18-12-13-25-15-20(24-14-21(18)25)17-7-2-1-3-8-17/h1-15H/b11-10+

Standard InChI Key:  NBSKRZQJCLGTQH-ZHACJKMWSA-N

Molfile:  

 
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   20.8647  -10.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.9504   -6.8506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   29.1074   -8.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6910   -7.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8759   -7.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4789   -9.6258    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4514434

   ---

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: 342.37

Molecular Weight (Monoisotopic): 342.1168

AlogP: 5.04

#Rotatable Bonds: 4

Polar Surface Area: 34.37

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.48

CX LogD: 4.48

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.38

Np Likeness Score: -1.10

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