N-(2,5-dimethoxyphenyl)-2-(1,2,4-triazatriphenylen-3-ylsulfanyl)acetamide

ID: ALA5278276

Chembl Id: CHEMBL5278276

Max Phase: Preclinical

Molecular Formula: C25H20N4O3S

Molecular Weight: 456.53

Names and Identifiers

Canonical SMILES:  COc1ccc(OC)c(NC(=O)CSc2nnc3c4ccccc4c4ccccc4c3n2)c1

Standard InChI:  InChI=1S/C25H20N4O3S/c1-31-15-11-12-21(32-2)20(13-15)26-22(30)14-33-25-27-23-18-9-5-3-7-16(18)17-8-4-6-10-19(17)24(23)28-29-25/h3-13H,14H2,1-2H3,(H,26,30)

Standard InChI Key:  GGSHYWYSRDNVOT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5278276

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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: 456.53

Molecular Weight (Monoisotopic): 456.1256

AlogP: 5.08

#Rotatable Bonds: 6

Polar Surface Area: 86.23

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.90

CX Basic pKa: ┄

CX LogP: 4.40

CX LogD: 4.40

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.28

Np Likeness Score: -1.32

References

1. Fu S, Zheng Q, Zhang D, Lin C, Ouyang L, Zhang J, Chen L..  (2022)  Medicinal chemistry strategies targeting PRMT5 for cancer therapy.,  244  [PMID:36274274] [10.1016/j.ejmech.2022.114842]

Source

Source(1):

• Scientific Literature