(R)-1-((4-(2-((2-Aminoethyl)disulfanyl)ethoxy)-3-methoxyphenethyl)amino)-3-(naphthalen-1-yloxy)propan-2-ol

ID: ALA4463246

PubChem CID: 155529446

Max Phase: Preclinical

Molecular Formula: C26H34N2O4S2

Molecular Weight: 502.70

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(CCNC[C@@H](O)COc2cccc3ccccc23)ccc1OCCSSCCN

Standard InChI:  InChI=1S/C26H34N2O4S2/c1-30-26-17-20(9-10-25(26)31-14-16-34-33-15-12-27)11-13-28-18-22(29)19-32-24-8-4-6-21-5-2-3-7-23(21)24/h2-10,17,22,28-29H,11-16,18-19,27H2,1H3/t22-/m1/s1

Standard InChI Key:  ZBAVHTZBLFYIAR-JOCHJYFZSA-N

Molfile:  

 
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   16.6868  -10.6871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 32 33  1  0
 33 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4463246

   ---

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: 502.70

Molecular Weight (Monoisotopic): 502.1960

AlogP: 4.14

#Rotatable Bonds: 16

Polar Surface Area: 85.97

Molecular Species: BASE

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.79

CX LogP: 3.38

CX LogD: -0.67

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.20

Np Likeness Score: -0.34

References

1. Schwalbe T, Huebner H, Gmeiner P..  (2019)  Development of covalent antagonists for β1- and β2-adrenergic receptors.,  27  (13): [PMID:31151791] [10.1016/j.bmc.2019.05.034]

Source

Source(1):

• Scientific Literature