SID24814822

ID: ALA3213528

Cas Number: 325472-91-1

PubChem CID: 774062

Max Phase: Preclinical

Molecular Formula: C16H14BrNO

Molecular Weight: 316.20

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=CCc1cccc(/C=N/c2ccc(Br)cc2)c1O

Standard InChI:  InChI=1S/C16H14BrNO/c1-2-4-12-5-3-6-13(16(12)19)11-18-15-9-7-14(17)8-10-15/h2-3,5-11,19H,1,4H2/b18-11+

Standard InChI Key:  KBLGLGIFEOWYHL-WOJGMQOQSA-N

Molfile:  

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
   -1.3070   -9.4503    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.3383   -1.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039   -3.7494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070   -5.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0031   -3.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6060   -6.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0079   -6.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5972    1.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070   -8.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6060   -7.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0080   -7.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951    3.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0
  2  5  1  0
  3  7  1  0
  3  8  2  0
  4  5  1  0
  4  8  1  0
  4  9  2  0
  5  6  2  0
  6 10  1  0
  6 14  1  0
  7 12  2  0
  7 13  1  0
  9 11  1  0
 10 11  2  0
 12 16  1  0
 13 17  2  0
 14 18  1  0
 15 16  2  0
 15 17  1  0
 18 19  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3213528

   2-allyl-6-{(E)-[(4-bromophenyl)imino]methyl}phenol

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: 316.20

Molecular Weight (Monoisotopic): 315.0259

AlogP: 4.63

#Rotatable Bonds: 4

Polar Surface Area: 32.59

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.64

CX Basic pKa: 1.80

CX LogP: 5.41

CX LogD: 5.39

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.65

Np Likeness Score: -0.68

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays