4-((4-oxo-2-thioxo-1,4-dihydrothieno[3,2-d]pyrimidin-3(2H)-yl)methyl)-N-(1-phenylethyl)benzamide

ID: ALA5205092

Chembl Id: CHEMBL5205092

PubChem CID: 4362044

Max Phase: Preclinical

Molecular Formula: C22H19N3O2S2

Molecular Weight: 421.55

Names and Identifiers

Canonical SMILES:  CC(NC(=O)c1ccc(Cn2c(=S)[nH]c3ccsc3c2=O)cc1)c1ccccc1

Standard InChI:  InChI=1S/C22H19N3O2S2/c1-14(16-5-3-2-4-6-16)23-20(26)17-9-7-15(8-10-17)13-25-21(27)19-18(11-12-29-19)24-22(25)28/h2-12,14H,13H2,1H3,(H,23,26)(H,24,28)

Standard InChI Key:  AJJBGZJAGZSMJI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5205092

   4-({4-Oxo-2-sulfanylidene-1H,2H,3H,4H-thieno[3,2-D]pyrimidin-3-YL}methyl)-N-(1-phenylethyl)benzamide

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: 421.55

Molecular Weight (Monoisotopic): 421.0919

AlogP: 4.66

#Rotatable Bonds: 5

Polar Surface Area: 66.89

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.94

CX Basic pKa: ┄

CX LogP: 5.36

CX LogD: 4.83

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.46

Np Likeness Score: -1.81

References

1. Hu X, Pang J, Chen C, Jiang D, Shen C, Chai X, Yang L, Zhang X, Xu L, Cui S, Hou T, Li D..  (2022)  Discovery of novel non-steroidal selective glucocorticoid receptor modulators by structure- and IGN-based virtual screening, structural optimization, and biological evaluation.,  237  [PMID:35483323] [10.1016/j.ejmech.2022.114382]

Source

Source(1):

• Scientific Literature