SID22415056

ID: ALA3214028

PubChem CID: 4599295

Max Phase: Preclinical

Molecular Formula: C15H15NO2

Molecular Weight: 241.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Oc1ccccc1/C=N/CC(O)c1ccccc1

Standard InChI:  InChI=1S/C15H15NO2/c17-14-9-5-4-8-13(14)10-16-11-15(18)12-6-2-1-3-7-12/h1-10,15,17-18H,11H2/b16-10+

Standard InChI Key:  ZBCOAVKWIKRCFX-MHWRWJLKSA-N

Molfile:  

     RDKit          2D

 18 19  0  0  1  0  0  0  0  0999 V2000
    0.0000   -2.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4969    0.4591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8990   -0.7455    0.0000 N   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
    7.8003   -1.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4990   -0.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003   -1.4977    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
    5.2003   -1.4932    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
    9.0994   -0.7387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8004   -2.9887    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
   10.3984   -1.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0995   -3.7387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3985   -2.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0
  2  7  1  0
  3  8  2  0
  3 10  1  0
  4  5  1  0
  4  8  1  0
  4  9  2  0
  5 11  2  0
  6  7  1  0
  6 12  2  0
  6 13  1  0
  7 10  1  0
  9 14  1  0
 11 15  1  0
 12 16  1  0
 13 17  2  0
 14 15  2  0
 16 18  2  0
 17 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3214028

   2-{[(2-Hydroxy-2-phenylethyl)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: 241.29

Molecular Weight (Monoisotopic): 241.1103

AlogP: 2.54

#Rotatable Bonds: 4

Polar Surface Area: 52.82

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.88

CX Basic pKa: 5.55

CX LogP: 2.71

CX LogD: 2.69

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.81

Np Likeness Score: -0.21

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays