ID: ALA1159710

Max Phase: Preclinical

Molecular Formula: C12H20N2O2

Molecular Weight: 224.30

Molecule Type: Small molecule

Representations

Synonyms (1): Du-28663
Synonyms from Alternative Forms(1):

Canonical SMILES:  CC(C)(C)NCC(O)c1ccc(O)c(N)c1

Standard InChI:  InChI=1S/C12H20N2O2/c1-12(2,3)14-7-11(16)8-4-5-10(15)9(13)6-8/h4-6,11,14-16H,7,13H2,1-3H3

Standard InChI Key:  YQKKARBSKVWHQZ-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: 224.30

Molecular Weight (Monoisotopic): 224.1525

AlogP: 1.40

#Rotatable Bonds: 3

Polar Surface Area: 78.51

Molecular Species: BASE

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.39

CX Basic pKa: 9.64

CX LogP: 0.45

CX LogD: -1.48

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.46

Np Likeness Score: 0.20

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]

4. Jen T, Frazee JS, Schwartz MS, Erhard KF, Kaiser C..  (1977)  Adrenergic agents. 8.1 Synthesis and beta-adrenergic agonist activity of some 3-tert-butylamino-2-(substituted phenyl)-1-propanols.,  20  (10): [PMID:20504] [10.1021/jm00220a007]

Source

Source(1):

• Scientific Literature