ID: ALA6913

Max Phase: Preclinical

Molecular Formula: C13H19NO3

Molecular Weight: 237.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)N[C@@H]1CCc2c(ccc(O)c2O)[C@H]1O

Standard InChI:  InChI=1S/C13H19NO3/c1-7(2)14-10-5-3-9-8(12(10)16)4-6-11(15)13(9)17/h4,6-7,10,12,14-17H,3,5H2,1-2H3/t10-,12-/m1/s1

Standard InChI Key:  VYPNBBZHLGJXPR-ZYHUDNBSSA-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: 237.30

Molecular Weight (Monoisotopic): 237.1365

AlogP: 1.44

#Rotatable Bonds: 2

Polar Surface Area: 72.72

Molecular Species: BASE

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.00

CX Basic pKa: 9.19

CX LogP: 0.80

CX LogD: -0.62

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.59

Np Likeness Score: 1.02

References

1. Macchia B, Balsamo A, Breschi MC, Lapucci A, Lucacchini A, Macchia F, Manera C, Martinelli A, Martini C, Martinotti E..  (1992)  Conformational effects on the activity of drugs. 13. A revision of previously proposed models for the activation of alpha- and beta-adrenergic receptors.,  35  (6): [PMID:1313109] [10.1021/jm00084a006]

2. Macchia B, Balsamo A, Epifani E, Lapucci A, Nencetti S, Macchia F, Breschi MC, Martinotti E, Ceserani R..  (1986)  Conformational effects on the activity of drugs. 11. Stereostructural models for the direct activation of the alpha- and beta-adrenergic receptor.,  29  (5): [PMID:3009812] [10.1021/jm00155a025]

3. Xing G, Woo AY, Pan L, Lin B, Cheng MS..  (2020)  Recent Advances in β₂-Agonists for Treatment of Chronic Respiratory Diseases and Heart Failure.,  63  (24.0): [PMID:33213146] [10.1021/acs.jmedchem.0c01195]

Source

Source(1):

• Scientific Literature