(Z)-5-((1-cyclohexyl-2,5-dimethyl-1H-pyrrol-3-yl)methylene)-1-(4-ethylphenyl)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione

ID: ALA3310466

Chembl Id: CHEMBL3310466

PubChem CID: 1728035

Max Phase: Preclinical

Molecular Formula: C25H29N3O2S

Molecular Weight: 435.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1ccc(N2C(=O)/C(=C\c3cc(C)n(C4CCCCC4)c3C)C(=O)NC2=S)cc1

Standard InChI:  InChI=1S/C25H29N3O2S/c1-4-18-10-12-21(13-11-18)28-24(30)22(23(29)26-25(28)31)15-19-14-16(2)27(17(19)3)20-8-6-5-7-9-20/h10-15,20H,4-9H2,1-3H3,(H,26,29,31)/b22-15-

Standard InChI Key:  OABKDYLLAMSCTE-JCMHNJIXSA-N

Alternative Forms

1. Parent:

   

   ALA3310466

   (5Z)-5-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-(4-ethylphenyl)-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: 435.59

Molecular Weight (Monoisotopic): 435.1980

AlogP: 5.00

#Rotatable Bonds: 4

Polar Surface Area: 54.34

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.21

CX Basic pKa: ┄

CX LogP: 6.01

CX LogD: 5.62

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.42

Np Likeness Score: -1.65

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