2-((5-((3-(dimethylamino)phenoxy)methyl)-4-phenyl-4H-1,2,4-triazol-3-yl)thio)-N-(4-ethoxyphenyl)acetamide

ID: ALA5193528

PubChem CID: 1313921

Max Phase: Preclinical

Molecular Formula: C27H29N5O3S

Molecular Weight: 503.63

Names and Identifiers

Canonical SMILES:  CCOc1ccc(NC(=O)CSc2nnc(COc3cccc(N(C)C)c3)n2-c2ccccc2)cc1

Standard InChI:  InChI=1S/C27H29N5O3S/c1-4-34-23-15-13-20(14-16-23)28-26(33)19-36-27-30-29-25(32(27)21-9-6-5-7-10-21)18-35-24-12-8-11-22(17-24)31(2)3/h5-17H,4,18-19H2,1-3H3,(H,28,33)

Standard InChI Key:  WNPIKLCLJQAUEJ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5193528

   2-[[5-[[3-(dimethylamino)phenoxy]methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)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: 503.63

Molecular Weight (Monoisotopic): 503.1991

AlogP: 5.04

#Rotatable Bonds: 11

Polar Surface Area: 81.51

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 3.86

CX LogP: 4.64

CX LogD: 4.64

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.29

Np Likeness Score: -2.38

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