(R)-N-benzyl-2-(3-(2-(2-hydroxy-2-(4-hydroxy-3-(hydroxymethyl)phenyl)ethylamino)-2-methylpropyl)phenyl)acetamide

ID: ALA230486

PubChem CID: 11259765

Max Phase: Preclinical

Molecular Formula: C28H34N2O4

Molecular Weight: 462.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(Cc1cccc(CC(=O)NCc2ccccc2)c1)NC[C@H](O)c1ccc(O)c(CO)c1

Standard InChI:  InChI=1S/C28H34N2O4/c1-28(2,30-18-26(33)23-11-12-25(32)24(15-23)19-31)16-22-10-6-9-21(13-22)14-27(34)29-17-20-7-4-3-5-8-20/h3-13,15,26,30-33H,14,16-19H2,1-2H3,(H,29,34)/t26-/m0/s1

Standard InChI Key:  RJMSFLODFKHYEI-SANMLTNESA-N

Molfile:  

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  3 31  1  0
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 12 33  1  0
 12 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA230486

   (R)-N-benzyl-2-(3-(2-(2-hydroxy-2-(4-hydroxy-3-(hydroxymethyl)phenyl)ethylamino)-2-methylpropyl)phenyl)acetamide

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

Calculated Properties

Molecular Weight: 462.59

Molecular Weight (Monoisotopic): 462.2519

AlogP: 3.39

#Rotatable Bonds: 11

Polar Surface Area: 101.82

Molecular Species: BASE

HBA: 5

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.46

CX Basic pKa: 10.17

CX LogP: 2.75

CX LogD: 1.02

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.30

Np Likeness Score: -0.16

References

1. Brown AD, Bunnage ME, Glossop PA, James K, Jones R, Lane CA, Lewthwaite RA, Mantell S, Perros-Huguet C, Price DA, Trevethick M, Webster R..  (2007)  The discovery of long acting beta2-adrenoreceptor agonists.,  17  (14): [PMID:17498952] [10.1016/j.bmcl.2007.04.081]

Source

Source(1):

• Scientific Literature