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

ID: ALA5079297

Cas Number: 1189643-36-4

PubChem CID: 50799955

Max Phase: Preclinical

Molecular Formula: C25H24N4O5S2

Molecular Weight: 524.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2Cc2ccco2)CCN(C(C)=O)C4)c1

Standard InChI:  InChI=1S/C25H24N4O5S2/c1-15(30)28-9-8-19-20(13-28)36-23-22(19)24(32)29(12-18-7-4-10-34-18)25(27-23)35-14-21(31)26-16-5-3-6-17(11-16)33-2/h3-7,10-11H,8-9,12-14H2,1-2H3,(H,26,31)

Standard InChI Key:  XTXOITDPJCOZBB-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5079297

   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-(3-methoxyphenyl)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: 524.62

Molecular Weight (Monoisotopic): 524.1188

AlogP: 3.74

#Rotatable Bonds: 7

Polar Surface Area: 106.67

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.29

CX Basic pKa: 2.11

CX LogP: 2.89

CX LogD: 2.89

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.29

Np Likeness Score: -2.64

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