N-(4-(3-((2-Hydroxy-2-(8-hydroxy-2-oxo-1,2-dihydroquinolin-5-yl)ethyl)amino)propyl)phenyl)-3,5,5-trimethylhexanamide

ID: ALA4516838

PubChem CID: 155540608

Max Phase: Preclinical

Molecular Formula: C29H39N3O4

Molecular Weight: 493.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(CC(=O)Nc1ccc(CCCNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)cc1)CC(C)(C)C

Standard InChI:  InChI=1S/C29H39N3O4/c1-19(17-29(2,3)4)16-27(36)31-21-9-7-20(8-10-21)6-5-15-30-18-25(34)22-11-13-24(33)28-23(22)12-14-26(35)32-28/h7-14,19,25,30,33-34H,5-6,15-18H2,1-4H3,(H,31,36)(H,32,35)

Standard InChI Key:  BPDXUFOLKSRLPV-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   16.1184  -10.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5333   -9.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8246   -9.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.9487   -9.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2364   -8.6196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   24.6007   -8.1880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   25.3147   -9.4102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
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 20 21  2  0
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 27 28  1  0
 27 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 30 34  1  0
 32 35  1  0
 32 36  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4516838

   ---

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: 493.65

Molecular Weight (Monoisotopic): 493.2941

AlogP: 4.89

#Rotatable Bonds: 11

Polar Surface Area: 114.45

Molecular Species: BASE

HBA: 5

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.51

CX Basic pKa: 9.76

CX LogP: 3.82

CX LogD: 2.87

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.24

Np Likeness Score: -0.22

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