4-(dipropylamino)-3-methoxybenzaldehyde

ID: ALA5089352

PubChem CID: 166632038

Max Phase: Preclinical

Molecular Formula: C14H21NO2

Molecular Weight: 235.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCN(CCC)c1ccc(C=O)cc1OC

Standard InChI:  InChI=1S/C14H21NO2/c1-4-8-15(9-5-2)13-7-6-12(11-16)10-14(13)17-3/h6-7,10-11H,4-5,8-9H2,1-3H3

Standard InChI Key:  BKBVQEWUQODUAA-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 17 17  0  0  0  0  0  0  0  0999 V2000
   -1.0684    1.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0696    0.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -0.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3546    1.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3587    1.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3610    2.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3500    2.6762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -1.0306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0696   -1.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3552   -1.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3550   -2.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0673   -2.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0698   -2.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7822   -2.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705   -0.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7822    0.2063    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
 16 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5089352

   ---

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: 235.33

Molecular Weight (Monoisotopic): 235.1572

AlogP: 3.13

#Rotatable Bonds: 7

Polar Surface Area: 29.54

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.54

CX LogP: 3.39

CX LogD: 3.39

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.68

Np Likeness Score: -0.55

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