2-(3,4-dimethoxy-N-(4-methoxyphenyl)phenylsulfonamido)-N-(1-phenylethyl)acetamide

ID: ALA4531556

PubChem CID: 2860019

Max Phase: Preclinical

Molecular Formula: C25H28N2O6S

Molecular Weight: 484.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(N(CC(=O)NC(C)c2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1

Standard InChI:  InChI=1S/C25H28N2O6S/c1-18(19-8-6-5-7-9-19)26-25(28)17-27(20-10-12-21(31-2)13-11-20)34(29,30)22-14-15-23(32-3)24(16-22)33-4/h5-16,18H,17H2,1-4H3,(H,26,28)

Standard InChI Key:  JEAMDNZXOGZFSZ-UHFFFAOYSA-N

Molfile:  

 
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   18.4570  -13.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.0455  -12.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7514  -10.3094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4585   -9.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2152  -12.3487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2141  -11.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2198  -13.9888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4531556

   2-[N-(4-Methoxyphenyl)3,4-dimethoxybenzenesulfonamido]-N-(1-phenylethyl)acetamide

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: 484.57

Molecular Weight (Monoisotopic): 484.1668

AlogP: 3.79

#Rotatable Bonds: 10

Polar Surface Area: 94.17

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.99

CX Basic pKa: ┄

CX LogP: 3.25

CX LogD: 3.25

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.47

Np Likeness Score: -1.48

References

1. Turku A, Borrel A, Leino TO, Karhu L, Kukkonen JP, Xhaard H..  (2016)  Pharmacophore Model To Discover OX1 and OX2 Orexin Receptor Ligands.,  59  (18): [PMID:27546834] [10.1021/acs.jmedchem.6b00333]

Source

Source(1):

• Scientific Literature