ID: ALA1159712

Max Phase: Preclinical

Molecular Formula: C13H22N2O2

Molecular Weight: 238.33

Molecule Type: Small molecule

Representations

Synonyms (1): SKF-56301
Synonyms from Alternative Forms(1):

Canonical SMILES:  CNc1cc(C(O)CNC(C)(C)C)ccc1O

Standard InChI:  InChI=1S/C13H22N2O2/c1-13(2,3)15-8-12(17)9-5-6-11(16)10(7-9)14-4/h5-7,12,14-17H,8H2,1-4H3

Standard InChI Key:  JBXKKXNLGHSJEJ-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: 238.33

Molecular Weight (Monoisotopic): 238.1681

AlogP: 1.86

#Rotatable Bonds: 4

Polar Surface Area: 64.52

Molecular Species: BASE

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.35

CX Basic pKa: 9.63

CX LogP: 0.73

CX LogD: -1.18

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.60

Np Likeness Score: -0.03

References

1. Donné-Op den Kelder GM, Bultsma T, Timmerman H, Rademaker B..  (1988)  Mapping of the beta 2-adrenoceptor on Chang liver cells. Differences between high- and low-affinity receptor states.,  31  (6): [PMID:2836587] [10.1021/jm00401a004]

2. IJzerman AP, Aué GH, Bultsma T, Linschoten MR, Timmerman H..  (1985)  Quantitative evaluation of the beta 2-adrenoceptor affinity of phenoxypropanolamines and phenylethanolamines.,  28  (9): [PMID:2993621] [10.1021/jm00147a037]

3. IJzerman AP, Bultsma T, Timmerman H..  (1986)  Quantitative evaluation of the beta 2-adrenoceptor intrinsic activity of N-tert-butylphenylethanolamines.,  29  (4): [PMID:2870189] [10.1021/jm00154a020]

Source

Source(1):

• Scientific Literature