4'-methylbiphenyl-3-carbaldehyde

ID: ALA4475989

Cas Number: 116470-54-3

PubChem CID: 1392547

Product Number: M166177, Order Now?

Max Phase: Preclinical

Molecular Formula: C14H12O

Molecular Weight: 196.25

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2cccc(C=O)c2)cc1

Standard InChI:  InChI=1S/C14H12O/c1-11-5-7-13(8-6-11)14-4-2-3-12(9-14)10-15/h2-10H,1H3

Standard InChI Key:  VEEXIHQTCQUWED-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
   21.3322  -25.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3311  -26.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0391  -26.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7488  -26.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7460  -25.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0373  -24.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6231  -26.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9157  -26.1513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4571  -26.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4536  -27.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1611  -27.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8691  -27.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8652  -26.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1571  -26.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5780  -27.7812    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
  2  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
 12 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4475989

   3-(4-Methylphenyl)benzaldehyde

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: 196.25

Molecular Weight (Monoisotopic): 196.0888

AlogP: 3.47

#Rotatable Bonds: 2

Polar Surface Area: 17.07

Molecular Species: ┄

HBA: 1

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.85

CX LogD: 3.85

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.67

Np Likeness Score: -0.42

References

1. Hauke TJ, Wein T, Höfner G, Wanner KT..  (2018)  Novel Allosteric Ligands of γ-Aminobutyric Acid Transporter 1 (GAT1) by MS Based Screening of Pseudostatic Hydrazone Libraries.,  61  (22): [PMID:30376325] [10.1021/acs.jmedchem.8b01602]

Source

Source(1):

• Scientific Literature