ID: ALA4566727

Max Phase: Preclinical

Molecular Formula: C27H27N3O4

Molecular Weight: 457.53

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(Nc1cccc(CCCNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)c1)c1ccccc1

Standard InChI:  InChI=1S/C27H27N3O4/c31-23-13-11-21(22-12-14-25(33)30-26(22)23)24(32)17-28-15-5-7-18-6-4-10-20(16-18)29-27(34)19-8-2-1-3-9-19/h1-4,6,8-14,16,24,28,31-32H,5,7,15,17H2,(H,29,34)(H,30,33)

Standard InChI Key:  XPOVXULVGYKMGB-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 457.53

Molecular Weight (Monoisotopic): 457.2002

AlogP: 3.74

#Rotatable Bonds: 9

Polar Surface Area: 114.45

Molecular Species: BASE

HBA: 5

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.51

CX Basic pKa: 9.75

CX LogP: 2.77

CX LogD: 1.82

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.25

Np Likeness Score: -0.35

References

1. Xing G, Pan L, Yi C, Li X, Ge X, Zhao Y, Liu Y, Li J, Woo A, Lin B, Zhang Y, Cheng M..  (2019)  Design, synthesis and biological evaluation of 5-(2-amino-1-hydroxyethyl)-8-hydroxyquinolin-2(1H)-one derivatives as potent β₂-adrenoceptor agonists.,  27  (12): [PMID:30392952] [10.1016/j.bmc.2018.10.043]

Source

Source(1):

• Scientific Literature