(Z)-5-(benzo[d][1,3]dioxol-5-ylmethylene)-1-(4-bromophenyl)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione

ID: ALA3310468

Chembl Id: CHEMBL3310468

PubChem CID: 16471205

Max Phase: Preclinical

Molecular Formula: C18H11BrN2O4S

Molecular Weight: 431.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc2c(c1)OCO2

Standard InChI:  InChI=1S/C18H11BrN2O4S/c19-11-2-4-12(5-3-11)21-17(23)13(16(22)20-18(21)26)7-10-1-6-14-15(8-10)25-9-24-14/h1-8H,9H2,(H,20,22,26)/b13-7-

Standard InChI Key:  MNKPVBQBPSHEPR-QPEQYQDCSA-N

Alternative Forms

1. Parent:

   

   ALA3310468

   (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(4-bromophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 431.27

Molecular Weight (Monoisotopic): 429.9623

AlogP: 3.01

#Rotatable Bonds: 2

Polar Surface Area: 67.87

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.21

CX Basic pKa: ┄

CX LogP: 3.95

CX LogD: 3.55

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.45

Np Likeness Score: -1.12

References

1. Perdih A, Hrast M, Barreteau H, Gobec S, Wolber G, Solmajer T..  (2014)  Benzene-1,3-dicarboxylic acid 2,5-dimethylpyrrole derivatives as multiple inhibitors of bacterial Mur ligases (MurC-MurF).,  22  (15): [PMID:24953950] [10.1016/j.bmc.2014.05.058]

Source

Source(1):

• Scientific Literature