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-fluorophenyl)acetamide

ID: ALA5089846

Cas Number: 1217036-58-2

PubChem CID: 50799735

Max Phase: Preclinical

Molecular Formula: C24H21FN4O4S2

Molecular Weight: 512.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)N1CCc2c(sc3nc(SCC(=O)Nc4ccc(F)cc4)n(Cc4ccco4)c(=O)c23)C1

Standard InChI:  InChI=1S/C24H21FN4O4S2/c1-14(30)28-9-8-18-19(12-28)35-22-21(18)23(32)29(11-17-3-2-10-33-17)24(27-22)34-13-20(31)26-16-6-4-15(25)5-7-16/h2-7,10H,8-9,11-13H2,1H3,(H,26,31)

Standard InChI Key:  YNDPLHVUOUURQK-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5089846

   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-fluorophenyl)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: 512.59

Molecular Weight (Monoisotopic): 512.0988

AlogP: 3.87

#Rotatable Bonds: 6

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: 13.84

CX Basic pKa: 2.11

CX LogP: 3.19

CX LogD: 3.19

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.31

Np Likeness Score: -2.82

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