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

ID: ALA5085041

PubChem CID: 166631626

Max Phase: Preclinical

Molecular Formula: C25H23ClN4O4S2

Molecular Weight: 543.07

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)N1CCc2c(sc3nc(SCC(=O)Nc4cc(Cl)ccc4C)n(-c4ccc(C)o4)c(=O)c23)C1

Standard InChI:  InChI=1S/C25H23ClN4O4S2/c1-13-4-6-16(26)10-18(13)27-20(32)12-35-25-28-23-22(24(33)30(25)21-7-5-14(2)34-21)17-8-9-29(15(3)31)11-19(17)36-23/h4-7,10H,8-9,11-12H2,1-3H3,(H,27,32)

Standard InChI Key:  QLJIXYHURRRAKA-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5085041

   ---

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: 543.07

Molecular Weight (Monoisotopic): 542.0849

AlogP: 4.95

#Rotatable Bonds: 5

Polar Surface Area: 97.44

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.46

CX Basic pKa: ┄

CX LogP: 4.46

CX LogD: 4.46

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.28

Np Likeness Score: -2.50

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