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

ID: ALA5267837

Chembl Id: CHEMBL5267837

Max Phase: Preclinical

Molecular Formula: C19H13BrN2O2S

Molecular Weight: 413.30

Names and Identifiers

Canonical SMILES:  O=C1NC(=S)N(c2cccc(Br)c2)C(=O)/C1=C/C=C/c1ccccc1

Standard InChI:  InChI=1S/C19H13BrN2O2S/c20-14-9-5-10-15(12-14)22-18(24)16(17(23)21-19(22)25)11-4-8-13-6-2-1-3-7-13/h1-12H,(H,21,23,25)/b8-4+,16-11+

Standard InChI Key:  XROASQHSRJPQKM-MBXCTOFRSA-N

Alternative Forms

1. Parent:

   

   ALA5267837

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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: 413.30

Molecular Weight (Monoisotopic): 411.9881

AlogP: 3.84

#Rotatable Bonds: 3

Polar Surface Area: 49.41

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.22

CX Basic pKa: ┄

CX LogP: 4.85

CX LogD: 4.46

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.47

Np Likeness Score: -1.21

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