ID: ALA1159711

Max Phase: Preclinical

Molecular Formula: C12H17Cl2NO2

Molecular Weight: 278.18

Molecule Type: Small molecule

Representations

Synonyms (1): VUF8303
Synonyms from Alternative Forms(1):

Canonical SMILES:  CC(C)(C)NCC(O)c1cc(Cl)c(O)c(Cl)c1

Standard InChI:  InChI=1S/C12H17Cl2NO2/c1-12(2,3)15-6-10(16)7-4-8(13)11(17)9(14)5-7/h4-5,10,15-17H,6H2,1-3H3

Standard InChI Key:  YCDVEEJCUBEZMD-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: 278.18

Molecular Weight (Monoisotopic): 277.0636

AlogP: 3.12

#Rotatable Bonds: 3

Polar Surface Area: 52.49

Molecular Species: ZWITTERION

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.34

CX Basic pKa: 9.66

CX LogP: 1.81

CX LogD: 1.79

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.80

Np Likeness Score: -0.05

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