(S)-1-((4-(2-((2-Aminoethyl)disulfanyl)ethoxy)-3-methoxyphenethyl)amino)-3-(4-(2-methoxyethyl)phenoxy)propan-2-ol

ID: ALA4553747

PubChem CID: 155555687

Max Phase: Preclinical

Molecular Formula: C25H38N2O5S2

Molecular Weight: 510.72

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COCCc1ccc(OC[C@@H](O)CNCCc2ccc(OCCSSCCN)c(OC)c2)cc1

Standard InChI:  InChI=1S/C25H38N2O5S2/c1-29-13-10-20-3-6-23(7-4-20)32-19-22(28)18-27-12-9-21-5-8-24(25(17-21)30-2)31-14-16-34-33-15-11-26/h3-8,17,22,27-28H,9-16,18-19,26H2,1-2H3/t22-/m0/s1

Standard InChI Key:  DMFJWPHVIMGYIO-QFIPXVFZSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4553747

   ---

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: 510.72

Molecular Weight (Monoisotopic): 510.2222

AlogP: 3.18

#Rotatable Bonds: 19

Polar Surface Area: 95.20

Molecular Species: BASE

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.79

CX LogP: 2.56

CX LogD: -1.49

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.19

Np Likeness Score: -0.27

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