4-(dipropylamino)-3-methylbenzaldehyde

ID: ALA5088513

PubChem CID: 62121251

Max Phase: Preclinical

Molecular Formula: C14H21NO

Molecular Weight: 219.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCN(CCC)c1ccc(C=O)cc1C

Standard InChI:  InChI=1S/C14H21NO/c1-4-8-15(9-5-2)14-7-6-13(11-16)10-12(14)3/h6-7,10-11H,4-5,8-9H2,1-3H3

Standard InChI Key:  DUSKCSPDKZXLCB-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
   -0.7125    1.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136    0.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009   -0.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7133    0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7105    1.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0027    1.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0052    2.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7059    2.6762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011   -1.0307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136   -1.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7111   -1.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7109   -2.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4232   -2.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7138   -2.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4263   -2.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4263   -0.2061    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
  3  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 10 14  1  0
 14 15  1  0
  4 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5088513

   4-(Dipropylamino)-3-methylbenzaldehyde

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: 219.33

Molecular Weight (Monoisotopic): 219.1623

AlogP: 3.43

#Rotatable Bonds: 6

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: 4.87

CX LogP: 4.07

CX LogD: 4.06

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.68

Np Likeness Score: -0.89

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