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

ID: ALA4437569

PubChem CID: 155512746

Max Phase: Preclinical

Molecular Formula: C28H44N2O6S2

Molecular Weight: 568.80

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(CCNC[C@H](O)COc2ccc(COCCOC(C)C)cc2)ccc1OCCSSCCN

Standard InChI:  InChI=1S/C28H44N2O6S2/c1-22(2)34-14-13-33-20-24-4-7-26(8-5-24)36-21-25(31)19-30-12-10-23-6-9-27(28(18-23)32-3)35-15-17-38-37-16-11-29/h4-9,18,22,25,30-31H,10-17,19-21,29H2,1-3H3/t25-/m0/s1

Standard InChI Key:  XZKSUWKPIXBGCI-VWLOTQADSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4437569

   ---

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: 568.80

Molecular Weight (Monoisotopic): 568.2641

AlogP: 3.93

#Rotatable Bonds: 22

Polar Surface Area: 104.43

Molecular Species: BASE

HBA: 10

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.79

CX LogP: 2.99

CX LogD: -1.05

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.14

Np Likeness Score: -0.57

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