N-([1,1'-biphenyl]-2-yl)-2-((4-methoxy-N-(p-tolyl)phenyl)sulfonamido)acetamide

ID: ALA5169358

PubChem CID: 1319386

Max Phase: Preclinical

Molecular Formula: C28H26N2O4S

Molecular Weight: 486.59

Names and Identifiers

Canonical SMILES:  COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2-c2ccccc2)c2ccc(C)cc2)cc1

Standard InChI:  InChI=1S/C28H26N2O4S/c1-21-12-14-23(15-13-21)30(35(32,33)25-18-16-24(34-2)17-19-25)20-28(31)29-27-11-7-6-10-26(27)22-8-4-3-5-9-22/h3-19H,20H2,1-2H3,(H,29,31)

Standard InChI Key:  QOWYRAFWHFHPNL-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5169358

   2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)-N-(2-phenylphenyl)acetamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 486.59

Molecular Weight (Monoisotopic): 486.1613

AlogP: 5.50

#Rotatable Bonds: 8

Polar Surface Area: 75.71

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.91

CX Basic pKa: ┄

CX LogP: 5.60

CX LogD: 5.60

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.36

Np Likeness Score: -1.55

References

1. Morales-Tenorio M, Ginex T, Cuesta-Geijo MÁ, Campillo NE, Muñoz-Fontela C, Alonso C, Delgado R, Gil C..  (2021)  Potential pharmacological strategies targeting the Niemann-Pick C1 receptor and Ebola virus glycoprotein interaction.,  223  [PMID:34175537] [10.1016/j.ejmech.2021.113654]

Source

Source(1):

• Scientific Literature