ID: ALA1159714

Max Phase: Preclinical

Molecular Formula: C14H23NO2

Molecular Weight: 237.34

Molecule Type: Small molecule

Representations

Synonyms (1): Ko 707
Synonyms from Alternative Forms(1):

Canonical SMILES:  Cc1cc(C)cc(OCC(O)CNC(C)C)c1

Standard InChI:  InChI=1S/C14H23NO2/c1-10(2)15-8-13(16)9-17-14-6-11(3)5-12(4)7-14/h5-7,10,13,15-16H,8-9H2,1-4H3

Standard InChI Key:  ZEQHCHRGGOXXLH-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: 237.34

Molecular Weight (Monoisotopic): 237.1729

AlogP: 2.04

#Rotatable Bonds: 6

Polar Surface Area: 41.49

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.67

CX LogP: 2.62

CX LogD: 0.40

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.80

Np Likeness Score: -0.46

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