ID: ALA4289813

Max Phase: Preclinical

Molecular Formula: C19H20N2O3

Molecular Weight: 324.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1ccc2c(C(CO)NCCc3ccccc3)ccc(O)c2[nH]1

Standard InChI:  InChI=1S/C19H20N2O3/c22-12-16(20-11-10-13-4-2-1-3-5-13)14-6-8-17(23)19-15(14)7-9-18(24)21-19/h1-9,16,20,22-23H,10-12H2,(H,21,24)

Standard InChI Key:  KZFKIYPVGQHZRN-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: 324.38

Molecular Weight (Monoisotopic): 324.1474

AlogP: 2.10

#Rotatable Bonds: 6

Polar Surface Area: 85.35

Molecular Species: BASE

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.43

CX Basic pKa: 9.13

CX LogP: 1.52

CX LogD: 0.76

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.56

Np Likeness Score: 0.26

References

1. Ge X, Woo AY, Xing G, Lu Y, Mo Y, Zhao Y, Lan Y, Li J, Yan H, Pan L, Zhang Y, Lin B, Cheng M..  (2018)  Synthesis and biological evaluation of β2-adrenoceptor agonists bearing the 2-amino-2-phenylethanol scaffold.,  152  [PMID:29751236] [10.1016/j.ejmech.2018.04.041]

Source

Source(1):

• Scientific Literature