3-methyl-4-(piperidin-1-yl)benzaldehyde

ID: ALA5086460

Cas Number: 886502-08-5

PubChem CID: 7148635

Product Number: A647797, Order Now?

Max Phase: Preclinical

Molecular Formula: C13H17NO

Molecular Weight: 203.28

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(C=O)ccc1N1CCCCC1

Standard InChI:  InChI=1S/C13H17NO/c1-11-9-12(10-15)5-6-13(11)14-7-3-2-4-8-14/h5-6,9-10H,2-4,7-8H2,1H3

Standard InChI Key:  PFELXGCZCNQNEM-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
   -1.0652    1.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0664    0.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3536   -0.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3607    0.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3578    1.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3555    1.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3579    2.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3532    2.6742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0737   -0.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3538   -1.0326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715   -1.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0737   -2.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3632   -2.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3510   -2.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3549   -1.4391    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
  6  7  1  0
  7  8  2  0
  4  9  1  0
  3 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 15  1  0
 14 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5086460

   ALDH1A3-IN-2

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: 203.28

Molecular Weight (Monoisotopic): 203.1310

AlogP: 2.80

#Rotatable Bonds: 2

Polar Surface Area: 20.31

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.26

CX LogP: 3.16

CX LogD: 3.16

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.69

Np Likeness Score: -0.93

References

1. Ibrahim AIM, Batlle E, Sneha S, Jiménez R, Pequerul R, Parés X, Rüngeler T, Jha V, Tuccinardi T, Sadiq M, Frame F, Maitland NJ, Farrés J, Pors K..  (2022)  Expansion of the 4-(Diethylamino)benzaldehyde Scaffold to Explore the Impact on Aldehyde Dehydrogenase Activity and Antiproliferative Activity in Prostate Cancer.,  65  (5.0): [PMID:35212533] [10.1021/acs.jmedchem.1c01367]

Source

Source(1):

• Scientific Literature