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

ID: ALA4566666

PubChem CID: 155561031

Max Phase: Preclinical

Molecular Formula: C26H40N2O5S2

Molecular Weight: 524.75

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C26H40N2O5S2/c1-30-15-11-21-4-7-24(8-5-21)33-20-23(29)19-28-13-10-22-6-9-25(26(18-22)31-2)32-14-3-16-34-35-17-12-27/h4-9,18,23,28-29H,3,10-17,19-20,27H2,1-2H3/t23-/m0/s1

Standard InChI Key:  YHBXEUIDXLFNRE-QHCPKHFHSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4566666

   ---

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: 524.75

Molecular Weight (Monoisotopic): 524.2379

AlogP: 3.57

#Rotatable Bonds: 20

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: 2.84

CX LogD: -1.20

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.18

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