2-Phenylnicotinaldehyde

ID: ALA4474346

Cas Number: 74796-19-3

PubChem CID: 12581874

Max Phase: Preclinical

Molecular Formula: C12H9NO

Molecular Weight: 183.21

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=Cc1cccnc1-c1ccccc1

Standard InChI:  InChI=1S/C12H9NO/c14-9-11-7-4-8-13-12(11)10-5-2-1-3-6-10/h1-9H

Standard InChI Key:  CCITWDQDNVHLSN-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 14 15  0  0  0  0  0  0  0  0999 V2000
   11.3113   -7.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3102   -8.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0182   -8.8762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7279   -8.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7250   -7.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0164   -7.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4312   -7.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4281   -6.4157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4362   -8.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4327   -9.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1402  -10.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8482   -9.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8443   -8.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1362   -8.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  4  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4474346

   2-Phenylpyridine-3-carboxaldehyde

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 183.21

Molecular Weight (Monoisotopic): 183.0684

AlogP: 2.56

#Rotatable Bonds: 2

Polar Surface Area: 29.96

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.55

CX LogP: 2.50

CX LogD: 2.50

Aromatic Rings: 2

Heavy Atoms: 14

QED Weighted: 0.67

Np Likeness Score: -0.53

References

1. Huber SK, Höfner G, Wanner KT..  (2019)  Application of the concept of oxime library screening by mass spectrometry (MS) binding assays to pyrrolidine-3-carboxylic acid derivatives as potential inhibitors of γ-aminobutyric acid transporter 1 (GAT1).,  27  (13): [PMID:31097402] [10.1016/j.bmc.2019.05.001]

2. Kern F, Wanner KT..  (2019)  Screening oxime libraries by means of mass spectrometry (MS) binding assays: Identification of new highly potent inhibitors to optimized inhibitors γ-aminobutyric acid transporter 1.,  27  (7): [PMID:30777661] [10.1016/j.bmc.2019.02.015]

Source

Source(1):

• Scientific Literature