SID24814960

ID: ALA1569650

PubChem CID: 5709345

Max Phase: Preclinical

Molecular Formula: C18H16O4

Molecular Weight: 296.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(O)c(C(=O)/C=C/c2ccc3c(c2)OCCO3)c1

Standard InChI:  InChI=1S/C18H16O4/c1-12-2-5-15(19)14(10-12)16(20)6-3-13-4-7-17-18(11-13)22-9-8-21-17/h2-7,10-11,19H,8-9H2,1H3/b6-3+

Standard InChI Key:  JTRSQAFGGRNZFJ-ZZXKWVIFSA-N

Molfile:  

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -4.2500    1.5993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2500    3.2493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6776   -0.4632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6776    2.0118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5355    2.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5355    2.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1065    2.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0369    0.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8210    1.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6776    0.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8210    3.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0369    1.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1065    2.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3921    1.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7513    0.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3921    0.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4658    0.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7513    2.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9644    2.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9644    2.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4658    1.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1803    0.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0
  1 19  1  0
  2  6  1  0
  2 20  1  0
  3 10  2  0
  4 12  1  0
  5  6  1  0
  5  9  2  0
  6 11  2  0
  7  9  1  0
  7 13  2  0
  7 14  1  0
  8 10  1  0
  8 12  1  0
  8 15  2  0
 10 16  1  0
 11 13  1  0
 12 18  2  0
 14 16  2  0
 15 17  1  0
 17 21  2  0
 17 22  1  0
 18 21  1  0
 19 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1569650

   3-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one

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: 296.32

Molecular Weight (Monoisotopic): 296.1049

AlogP: 3.37

#Rotatable Bonds: 3

Polar Surface Area: 55.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.55

CX Basic pKa: ┄

CX LogP: 4.26

CX LogD: 4.03

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.70

Np Likeness Score: 0.01

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays