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(2E,5E)-2-(4-fluorophenylimino)-5-((1,2,5-trimethyl-1H-pyrrol-3-yl)methylene)thiazolidin-4-one

ID: ALA3310471

Chembl Id: CHEMBL3310471

PubChem CID: 135618932

Max Phase: Preclinical

Molecular Formula: C17H16FN3OS

Molecular Weight: 329.40

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Cc1cc(/C=C2/S/C(=N/c3ccc(F)cc3)NC2=O)c(C)n1C

Standard InChI: InChI=1S/C17H16FN3OS/c1-10-8-12(11(2)21(10)3)9-15-16(22)20-17(23-15)19-14-6-4-13(18)5-7-14/h4-9H,1-3H3,(H,19,20,22)/b15-9+

Standard InChI Key: NKIFJHOYDYVPRJ-OQLLNIDSSA-N

murC UDP-N-acetylmuramate--L-alanine ligase (45 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

murD UDP-N-acetylmuramoylalanine--D-glutamate ligase (81 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

murF UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase (77 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

murE UDP-N-acetylmuramoyl-L-alanyl-D-glutamate--2,6-diaminopimelate ligase (17 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Molecular Weight: 329.40	Molecular Weight (Monoisotopic): 329.0998	AlogP: 3.67	#Rotatable Bonds: 2
Polar Surface Area: 46.39	Molecular Species: NEUTRAL	HBA: 4	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 4	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 10.85	CX Basic pKa: 3.70	CX LogP: 3.76	CX LogD: 3.76
Aromatic Rings: 2	Heavy Atoms: 23	QED Weighted: 0.85	Np Likeness Score: -2.24

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(1):