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

ID: ALA5086321

Cas Number: 1189944-52-2

PubChem CID: 50799637

Max Phase: Preclinical

Molecular Formula: C26H24N4O5S2

Molecular Weight: 536.64

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)c1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2Cc2ccco2)CCN(C(C)=O)C4)cc1

Standard InChI:  InChI=1S/C26H24N4O5S2/c1-15(31)17-5-7-18(8-6-17)27-22(33)14-36-26-28-24-23(25(34)30(26)12-19-4-3-11-35-19)20-9-10-29(16(2)32)13-21(20)37-24/h3-8,11H,9-10,12-14H2,1-2H3,(H,27,33)

Standard InChI Key:  HNQWNNUKTSPZBM-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5086321

   2-((7-acetyl-3-(furan-2-ylmethyl)-4-oxo-3,4,5,6,7,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl)thio)-N-(4-acetylphenyl)acetamide

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: 536.64

Molecular Weight (Monoisotopic): 536.1188

AlogP: 3.94

#Rotatable Bonds: 7

Polar Surface Area: 114.51

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.17

CX Basic pKa: 2.07

CX LogP: 2.60

CX LogD: 2.60

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.22

Np Likeness Score: -2.52

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