SID47194115

ID: ALA1373207

Cas Number: 62644-81-9

PubChem CID: 23723069

Max Phase: Preclinical

Molecular Formula: C17H14O3

Molecular Weight: 266.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C2=C(C=O)Cc3ccccc3O2)cc1

Standard InChI:  InChI=1S/C17H14O3/c1-19-15-8-6-12(7-9-15)17-14(11-18)10-13-4-2-3-5-16(13)20-17/h2-9,11H,10H2,1H3

Standard InChI Key:  DRIVMABCRRLHEU-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -0.7476    0.1156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3199   -1.1219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1765    2.5906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4620    0.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4620    1.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0331    0.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0331    1.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1765    0.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7476    1.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1765   -0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8910    0.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6814    0.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6814    1.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1765    1.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6054   -0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8910   -1.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6054    0.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3959    0.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3959    1.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3199   -1.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0
  1  6  1  0
  2 15  1  0
  2 20  1  0
  3 14  2  0
  4  5  2  0
  4  8  1  0
  5  9  1  0
  5 14  1  0
  6  7  1  0
  6 12  2  0
  7  9  1  0
  7 13  2  0
  8 10  2  0
  8 11  1  0
 10 16  1  0
 11 17  2  0
 12 18  1  0
 13 19  1  0
 15 16  2  0
 15 17  1  0
 18 19  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1373207

   2-(4-methoxyphenyl)-4H-chromene-3-carbaldehyde

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: 266.30

Molecular Weight (Monoisotopic): 266.0943

AlogP: 3.24

#Rotatable Bonds: 3

Polar Surface Area: 35.53

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.87

CX LogD: 2.87

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.80

Np Likeness Score: 0.37

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays