ID: ALA5083538

Max Phase: Preclinical

Molecular Formula: C12H15NO2

Molecular Weight: 205.26

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(C=O)ccc1N1CCCC1

Standard InChI:  InChI=1S/C12H15NO2/c1-15-12-8-10(9-14)4-5-11(12)13-6-2-3-7-13/h4-5,8-9H,2-3,6-7H2,1H3

Standard InChI Key:  DHEGLVHUQIEQEA-UHFFFAOYSA-N

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

Properties

Molecular Weight: 205.26

Molecular Weight (Monoisotopic): 205.1103

AlogP: 2.11

#Rotatable Bonds: 3

Polar Surface Area: 29.54

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.45

CX LogP: 2.04

CX LogD: 2.04

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.71

Np Likeness Score: -0.75

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