ID: ALA1159719

Max Phase: Preclinical

Molecular Formula: C11H18N2O2

Molecular Weight: 210.28

Molecule Type: Small molecule

Representations

Synonyms (1): Du-21117
Synonyms from Alternative Forms(1):

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

Standard InChI:  InChI=1S/C11H18N2O2/c1-7(2)13-6-11(15)8-3-4-10(14)9(12)5-8/h3-5,7,11,13-15H,6,12H2,1-2H3

Standard InChI Key:  FDKAXRPNTIXZOI-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: 210.28

Molecular Weight (Monoisotopic): 210.1368

AlogP: 1.01

#Rotatable Bonds: 4

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: 10.37

CX Basic pKa: 9.57

CX LogP: 0.20

CX LogD: -1.68

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.44

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]

Source

Source(1):

• Scientific Literature