4-(4-Bromophenyl)-6-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrimidine-2(1H)-thione

ID: ALA4087612

Chembl Id: CHEMBL4087612

PubChem CID: 137644373

Max Phase: Preclinical

Molecular Formula: C19H19BrN2O3S

Molecular Weight: 435.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(C2=CC(c3ccc(Br)cc3)NC(=S)N2)cc(OC)c1OC

Standard InChI:  InChI=1S/C19H19BrN2O3S/c1-23-16-8-12(9-17(24-2)18(16)25-3)15-10-14(21-19(26)22-15)11-4-6-13(20)7-5-11/h4-10,14H,1-3H3,(H2,21,22,26)

Standard InChI Key:  LINBQLVZGWTCPX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4087612

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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: 435.34

Molecular Weight (Monoisotopic): 434.0300

AlogP: 4.03

#Rotatable Bonds: 5

Polar Surface Area: 51.75

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.89

CX Basic pKa: ┄

CX LogP: 3.62

CX LogD: 3.62

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.69

Np Likeness Score: -0.19

References

1. El-Meligie S, Taher AT, Kamal AM, Youssef A..  (2017)  Design, synthesis and cytotoxic activity of certain novel chalcone analogous compounds.,  126  [PMID:27744186] [10.1016/j.ejmech.2016.09.099]

Source

Source(1):

• Scientific Literature