(R*)-4-((S*)-6-Methoxy-1-oxo-1,2,3,4-tetrahydronaphthalen-2-yl)-3-methylenechroman-2-one

ID: ALA4092682

PubChem CID: 137653220

Max Phase: Preclinical

Molecular Formula: C21H18O4

Molecular Weight: 334.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=C1C(=O)Oc2ccccc2[C@H]1[C@@H]1CCc2cc(OC)ccc2C1=O

Standard InChI:  InChI=1S/C21H18O4/c1-12-19(16-5-3-4-6-18(16)25-21(12)23)17-9-7-13-11-14(24-2)8-10-15(13)20(17)22/h3-6,8,10-11,17,19H,1,7,9H2,2H3/t17-,19-/m0/s1

Standard InChI Key:  SBRDMTHARGOHPS-HKUYNNGSSA-N

Molfile:  

     RDKit          2D

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   23.8256  -10.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6484  -10.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8740   -7.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.0871  -10.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4930   -9.3225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4941  -10.7325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   25.4567  -10.0168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   23.4129   -9.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8256   -8.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4180   -7.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5979   -7.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1870   -8.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5970   -9.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3699   -8.6085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9601   -7.9014    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:

   

   ALA4092682

   ---

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: 334.37

Molecular Weight (Monoisotopic): 334.1205

AlogP: 3.70

#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: 4.17

CX LogD: 4.17

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.48

Np Likeness Score: 0.81

References

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

Source

Source(1):

• Scientific Literature