ID: ALA349845

Max Phase: Preclinical

Molecular Formula: C13H20N2O3

Molecular Weight: 252.31

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C13H20N2O3/c1-13(2,3)15-7-11(17)8-4-5-10(16)9(6-8)12(14)18/h4-6,11,15-17H,7H2,1-3H3,(H2,14,18)

Standard InChI Key:  XJSJWMNGCFMVJB-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: 252.31

Molecular Weight (Monoisotopic): 252.1474

AlogP: 0.91

#Rotatable Bonds: 4

Polar Surface Area: 95.58

Molecular Species: BASE

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.04

CX Basic pKa: 9.70

CX LogP: 0.08

CX LogD: -0.53

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.64

Np Likeness Score: -0.18

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