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

ID: ALA4463925

PubChem CID: 155529870

Max Phase: Preclinical

Molecular Formula: C27H36N2O4S2

Molecular Weight: 516.73

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(CCNC[C@@H](O)COc2cccc3ccccc23)ccc1OCCCSSCCN

Standard InChI:  InChI=1S/C27H36N2O4S2/c1-31-27-18-21(10-11-26(27)32-15-5-16-34-35-17-13-28)12-14-29-19-23(30)20-33-25-9-4-7-22-6-2-3-8-24(22)25/h2-4,6-11,18,23,29-30H,5,12-17,19-20,28H2,1H3/t23-/m1/s1

Standard InChI Key:  QJSQCJQXYAAGGS-HSZRJFAPSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4463925

   ---

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: 516.73

Molecular Weight (Monoisotopic): 516.2116

AlogP: 4.53

#Rotatable Bonds: 17

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: 3.67

CX LogD: -0.38

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.18

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