(R*)-4-((S*)-5-Methoxy-1-oxo-2,3-dihydro-1H-inden-2-yl)-3-methylenechroman-2-one

ID: ALA4090342

PubChem CID: 137643539

Max Phase: Preclinical

Molecular Formula: C20H16O4

Molecular Weight: 320.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=C1C(=O)Oc2ccccc2[C@H]1[C@@H]1Cc2cc(OC)ccc2C1=O

Standard InChI:  InChI=1S/C20H16O4/c1-11-18(15-5-3-4-6-17(15)24-20(11)22)16-10-12-9-13(23-2)7-8-14(12)19(16)21/h3-9,16,18H,1,10H2,2H3/t16-,18-/m0/s1

Standard InChI Key:  NNAMHCWHJLNIIH-WMZOPIPTSA-N

Molfile:  

     RDKit          2D

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   13.7983   -9.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2163   -8.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4246   -9.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6232   -7.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0352   -7.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8545   -7.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2601   -7.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8416   -8.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0307   -8.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6203   -9.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0254   -9.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8363   -9.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2422   -9.2069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2432  -10.6170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6149  -10.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2059   -8.4897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2059   -9.9012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3442   -7.8032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6117   -9.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4838   -8.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7178   -8.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0790   -9.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2114  -10.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9774  -10.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5785  -10.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143  -10.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2 20  1  0
 19  3  1  0
  3  1  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  9  8  1  0
  9  4  2  0
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 11 10  1  0
 12 11  1  0
 13 12  1  0
  8 13  1  0
 12 14  2  0
 11 15  2  0
 10  1  1  0
 10 16  1  1
  1 17  1  1
  2 18  2  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 23 25  1  0
 25 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4090342

   ---

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: 320.34

Molecular Weight (Monoisotopic): 320.1049

AlogP: 3.31

#Rotatable Bonds: 2

Polar Surface Area: 52.60

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.73

CX LogD: 3.73

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.48

Np Likeness Score: 0.82

References

1.  (2016)  7  (9): [10.1039/C6MD00118A]

Source

Source(1):

• Scientific Literature