(E)-1-(5-Benzoyl-6-methylindolizin-7-yl)-3-(3,5-dimethoxyphenyl)prop-2-en-1-one

ID: ALA4292462

PubChem CID: 145986719

Max Phase: Preclinical

Molecular Formula: C27H23NO4

Molecular Weight: 425.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(/C=C/C(=O)c2cc3cccn3c(C(=O)c3ccccc3)c2C)cc(OC)c1

Standard InChI:  InChI=1S/C27H23NO4/c1-18-24(25(29)12-11-19-14-22(31-2)17-23(15-19)32-3)16-21-10-7-13-28(21)26(18)27(30)20-8-5-4-6-9-20/h4-17H,1-3H3/b12-11+

Standard InChI Key:  KBVXLWMXAMEIJF-VAWYXSNFSA-N

Molfile:  

     RDKit          2D

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   14.1201   -8.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9451   -8.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1201   -9.9733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3556   -6.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1806   -6.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5952   -7.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2303   -9.2582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9948   -8.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1698   -8.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7552   -7.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1698   -7.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9948   -7.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6449   -7.1130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9423   -5.6840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3539   -4.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4202   -7.1129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8328   -7.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
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  9 10  1  0
  5 10  2  0
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 17 18  2  0
 18 19  1  0
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 14 19  1  0
 16 20  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 22 27  2  0
 21 28  2  0
 15 21  1  0
  1 17  1  0
  7 29  1  0
 29 30  1  0
  9 31  1  0
 31 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4292462

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 425.48

Molecular Weight (Monoisotopic): 425.1627

AlogP: 5.39

#Rotatable Bonds: 7

Polar Surface Area: 57.01

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.10

CX LogD: 5.10

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.29

Np Likeness Score: -0.47

References

1. Park S, Kim EH, Kim J, Kim SH, Kim I..  (2018)  Biological evaluation of indolizine-chalcone hybrids as new anticancer agents.,  144  [PMID:29288944] [10.1016/j.ejmech.2017.12.056]

Source

Source(1):

• Scientific Literature