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Compounds
ALA3310460

5-(2,5-dimethyl-3-((E)-((E)-3-methyl-2-(methylimino)-4-oxothiazolidin-5-ylidene)methyl)-1H-pyrrol-1-yl)isophthalic acid

ID: ALA3310460

Chembl Id: CHEMBL3310460

PubChem CID: 7326425

Max Phase: Preclinical

Molecular Formula: C20H19N3O5S

Molecular Weight: 413.46

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: C/N=C1/S/C(=C/c2cc(C)n(-c3cc(C(=O)O)cc(C(=O)O)c3)c2C)C(=O)N1C

Standard InChI: InChI=1S/C20H19N3O5S/c1-10-5-12(9-16-17(24)22(4)20(21-3)29-16)11(2)23(10)15-7-13(18(25)26)6-14(8-15)19(27)28/h5-9H,1-4H3,(H,25,26)(H,27,28)/b16-9+,21-20+

Standard InChI Key: CRQNNMHKXZCYER-OAGLXBJNSA-N

Alternative Forms

Parent:

ALA3310460
5-(2,5-dimethyl-3-{(E)-[(2Z)-3-methyl-2-(methylimino)-4-oxo-1,3-thiazolidin-5-ylidene]methyl}-1H-pyrrol-1-yl)benzene-1,3-dicarboxylic acid

Associated Targets(non-human)

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

Discover Target: murC

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

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

Discover Target: murD

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)

Discover Target: murF

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)

Discover Target: murE

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

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

Drug Indications

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

Mechanisms of Action

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

Calculated Properties

Molecular Weight: 413.46	Molecular Weight (Monoisotopic): 413.1045	AlogP: 3.02	#Rotatable Bonds: 4
Polar Surface Area: 112.20	Molecular Species: ACID	HBA: 6	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 8	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 3.44	CX Basic pKa: 0.75	CX LogP: 2.99	CX LogD: -3.43
Aromatic Rings: 2	Heavy Atoms: 29	QED Weighted: 0.75	Np Likeness Score: -1.51

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