2-[(7-acetyl-4-oxo-3-phenyl-6,8-dihydro-5H-pyrido[2,3]thieno[2,4-b]pyrimidin-2-yl)sulfanyl]-N-phenyl-acetamide

ID: ALA5086436

PubChem CID: 50799845

Max Phase: Preclinical

Molecular Formula: C25H22N4O3S2

Molecular Weight: 490.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)N1CCc2c(sc3nc(SCC(=O)Nc4ccccc4)n(-c4ccccc4)c(=O)c23)C1

Standard InChI:  InChI=1S/C25H22N4O3S2/c1-16(30)28-13-12-19-20(14-28)34-23-22(19)24(32)29(18-10-6-3-7-11-18)25(27-23)33-15-21(31)26-17-8-4-2-5-9-17/h2-11H,12-15H2,1H3,(H,26,31)

Standard InChI Key:  YRMIKSNPPWBQJA-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5086436

   2-[(7-Acetyl-4-oxo-3-phenyl-3,4,5,6,7,8-hexahydropyrido[4',3':4,5]thieno[2,3-D]pyrimidin-2-YL)sulfanyl]-N-phenylacetamide

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: 490.61

Molecular Weight (Monoisotopic): 490.1133

AlogP: 4.08

#Rotatable Bonds: 5

Polar Surface Area: 84.30

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.64

CX Basic pKa: 0.47

CX LogP: 3.92

CX LogD: 3.92

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.34

Np Likeness Score: -2.44

References

1. Carrasco K, Montersino C, Derviaux C, Saez-Ayala M, Hoffer L, Restouin A, Castellano R, Casassa J, Roche P, Pasquier E, Combes S, Morelli X, Collette Y, Betzi S..  (2022)  CRCM5484: A BET-BDII Selective Compound with Differential Anti-leukemic Drug Modulation.,  65  (7.0): [PMID:35348328] [10.1021/acs.jmedchem.1c02168]

Source

Source(1):

• Scientific Literature