ID: ALA202608

Max Phase: Preclinical

Molecular Formula: C12H16N2O2

Molecular Weight: 220.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)N1CCN(c2ccc(O)cc2)CC1

Standard InChI:  InChI=1S/C12H16N2O2/c1-10(15)13-6-8-14(9-7-13)11-2-4-12(16)5-3-11/h2-5,16H,6-9H2,1H3

Standard InChI Key:  AGVNLFCRZULMKK-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 220.27

Molecular Weight (Monoisotopic): 220.1212

AlogP: 1.06

#Rotatable Bonds: 1

Polar Surface Area: 43.78

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.30

CX Basic pKa: 4.35

CX LogP: 0.85

CX LogD: 0.85

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.77

Np Likeness Score: -0.99

References

1. Power EC, Ganellin CR, Benton DC..  (2006)  Partial structures of ketoconazole as modulators of the large conductance calcium-activated potassium channel (BK(Ca)).,  16  (4): [PMID:16359866] [10.1016/j.bmcl.2005.11.001]

2. PubChem BioAssay data set, 

3. Faudone G, Bischoff-Kont I, Rachor L, Willems S, Zhubi R, Kaiser A, Chaikuad A, Knapp S, Fürst R, Heering J, Merk D..  (2021)  Propranolol Activates the Orphan Nuclear Receptor TLX to Counteract Proliferation and Migration of Glioblastoma Cells.,  64  (12.0): [PMID:34115934] [10.1021/acs.jmedchem.1c00733]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays