ethyl 3-amino-4-oxo-2-phenacylsulfanyl-6,8-dihydro-5H-pyrido[2,3]thieno[2,4-b]pyrimidine-7-carboxylate

ID: ALA5272317

Chembl Id: CHEMBL5272317

Max Phase: Preclinical

Molecular Formula: C20H20N4O4S2

Molecular Weight: 444.54

Names and Identifiers

Canonical SMILES:  CCOC(=O)N1CCc2c(sc3nc(SCC(=O)c4ccccc4)n(N)c(=O)c23)C1

Standard InChI:  InChI=1S/C20H20N4O4S2/c1-2-28-20(27)23-9-8-13-15(10-23)30-17-16(13)18(26)24(21)19(22-17)29-11-14(25)12-6-4-3-5-7-12/h3-7H,2,8-11,21H2,1H3

Standard InChI Key:  WQJXNFAPFAONON-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5272317

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 444.54

Molecular Weight (Monoisotopic): 444.0926

AlogP: 2.66

#Rotatable Bonds: 5

Polar Surface Area: 107.52

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.87

CX Basic pKa: 2.37

CX LogP: 3.03

CX LogD: 3.03

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.28

Np Likeness Score: -2.26

References

1. Du X, Li J, Luo X, Li R, Li F, Zhang Y, Shi J, He J..  (2020)  Structure-activity relationships of Wee1 inhibitors: A review.,  203  [PMID:32688199] [10.1016/j.ejmech.2020.112524]

Source

Source(1):

• Scientific Literature