(E)-1-(4-ethoxyphenyl)-5-((E)-3-phenylallylidene)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione

ID: ALA5282751

Chembl Id: CHEMBL5282751

Max Phase: Preclinical

Molecular Formula: C21H18N2O3S

Molecular Weight: 378.45

Names and Identifiers

Canonical SMILES:  CCOc1ccc(N2C(=O)/C(=C/C=C/c3ccccc3)C(=O)NC2=S)cc1

Standard InChI:  InChI=1S/C21H18N2O3S/c1-2-26-17-13-11-16(12-14-17)23-20(25)18(19(24)22-21(23)27)10-6-9-15-7-4-3-5-8-15/h3-14H,2H2,1H3,(H,22,24,27)/b9-6+,18-10+

Standard InChI Key:  ALOIVXCOXIBKFU-XICJKMHVSA-N

Alternative Forms

1. Parent:

   

   ALA5282751

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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: 378.45

Molecular Weight (Monoisotopic): 378.1038

AlogP: 3.47

#Rotatable Bonds: 5

Polar Surface Area: 58.64

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.22

CX Basic pKa: ┄

CX LogP: 4.28

CX LogD: 3.89

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.49

Np Likeness Score: -1.13

References

1. Li X, Dou J, You Q, Jiang Z..  (2021)  Inhibitors of BCL2A1/Bfl-1 protein: Potential stock in cancer therapy.,  220  [PMID:34034128] [10.1016/j.ejmech.2021.113539]

Source

Source(1):

• Scientific Literature