(S)-4-(2-Hydroxy-3-((3-methoxy-4-(3-phenylpropoxy)-phenethyl)amino)propoxy)Benzene-1,2-diol

ID: ALA4593181

PubChem CID: 146025803

Max Phase: Preclinical

Molecular Formula: C27H33NO6

Molecular Weight: 467.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(CCNC[C@H](O)COc2ccc(O)c(O)c2)ccc1OCCCc1ccccc1

Standard InChI:  InChI=1S/C27H33NO6/c1-32-27-16-21(9-12-26(27)33-15-5-8-20-6-3-2-4-7-20)13-14-28-18-22(29)19-34-23-10-11-24(30)25(31)17-23/h2-4,6-7,9-12,16-17,22,28-31H,5,8,13-15,18-19H2,1H3/t22-/m0/s1

Standard InChI Key:  ZIKVQVRMNFIOLA-QFIPXVFZSA-N

Molfile:  

 
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  7 33  1  1
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M  END

Alternative Forms

1. Parent:

   

   ALA4593181

   ---

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: 467.56

Molecular Weight (Monoisotopic): 467.2308

AlogP: 3.69

#Rotatable Bonds: 14

Polar Surface Area: 100.41

Molecular Species: BASE

HBA: 7

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.67

CX Basic pKa: 9.06

CX LogP: 3.77

CX LogD: 2.49

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.21

Np Likeness Score: -0.06

References

1. Stanek M, Picard LP, Schmidt MF, Kaindl JM, Hübner H, Bouvier M, Weikert D, Gmeiner P..  (2019)  Hybridization of β-Adrenergic Agonists and Antagonists Confers G Protein Bias.,  62  (10): [PMID:31042379] [10.1021/acs.jmedchem.9b00349]

Source

Source(1):

• Scientific Literature