(2E,5E)-2-(3-bromophenylimino)-5-((1-cyclohexyl-2,5-dimethyl-1H-pyrrol-3-yl)methylene)thiazolidin-4-one

ID: ALA3310470

Chembl Id: CHEMBL3310470

PubChem CID: 135687623

Max Phase: Preclinical

Molecular Formula: C22H24BrN3OS

Molecular Weight: 458.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(/C=C2/S/C(=N/c3cccc(Br)c3)NC2=O)c(C)n1C1CCCCC1

Standard InChI:  InChI=1S/C22H24BrN3OS/c1-14-11-16(15(2)26(14)19-9-4-3-5-10-19)12-20-21(27)25-22(28-20)24-18-8-6-7-17(23)13-18/h6-8,11-13,19H,3-5,9-10H2,1-2H3,(H,24,25,27)/b20-12+

Standard InChI Key:  TYRFBCAVDYJLGG-UDWIEESQSA-N

Alternative Forms

1. Parent:

   

   ALA3310470

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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: 458.43

Molecular Weight (Monoisotopic): 457.0823

AlogP: 6.26

#Rotatable Bonds: 3

Polar Surface Area: 46.39

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.85

CX Basic pKa: 3.22

CX LogP: 6.18

CX LogD: 6.18

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.55

Np Likeness Score: -1.89

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