(R)-8-Hydroxy-5-(1-hydroxy-2-((2-methyl-4-phenylbutan-2-yl)amino)ethyl)quinolin-2(1H)-one

ID: ALA4445289

Chembl Id: CHEMBL4445289

PubChem CID: 155517986

Max Phase: Preclinical

Molecular Formula: C22H26N2O3

Molecular Weight: 366.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(CCc1ccccc1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12

Standard InChI:  InChI=1S/C22H26N2O3/c1-22(2,13-12-15-6-4-3-5-7-15)23-14-19(26)16-8-10-18(25)21-17(16)9-11-20(27)24-21/h3-11,19,23,25-26H,12-14H2,1-2H3,(H,24,27)/t19-/m0/s1

Standard InChI Key:  XBCNZHWPHYJZGM-IBGZPJMESA-N

Alternative Forms

1. Parent:

   

   ALA4445289

   ---

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

Calculated Properties

Molecular Weight: 366.46

Molecular Weight (Monoisotopic): 366.1943

AlogP: 3.27

#Rotatable Bonds: 7

Polar Surface Area: 85.35

Molecular Species: BASE

HBA: 4

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.52

CX Basic pKa: 9.93

CX LogP: 2.31

CX LogD: 1.34

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.52

Np Likeness Score: 0.30

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