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(3-Chloro-2-methyl-4-methylsulfanyl-phenyl)-(3-hydroxy-2,5-dimethyl-3H-imidazol-4-yl)-methanone

ID: ALA2251513

Chembl Id: CHEMBL2251513

PubChem CID: 76308248

Max Phase: Preclinical

Molecular Formula: C14H15ClN2O2S

Molecular Weight: 310.81

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CSc1ccc(C(=O)c2c(C)nc(C)n2O)c(C)c1Cl

Standard InChI: InChI=1S/C14H15ClN2O2S/c1-7-10(5-6-11(20-4)12(7)15)14(18)13-8(2)16-9(3)17(13)19/h5-6,19H,1-4H3

Standard InChI Key: MJAKASLCLLMWAI-UHFFFAOYSA-N

Parent:

ALA2251513
(3-Chloro-2-methyl-4-methylsulfanylphenyl)-(3-hydroxy-2,5-dimethylimidazol-4-yl)methanone

Chenopodium album (769 Activities)

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

Abutilon theophrasti (831 Activities)

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

Echinochloa crus-galli (3685 Activities)

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

HPD 4-hydroxyphenylpyruvate dioxygenase (49 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: 310.81	Molecular Weight (Monoisotopic): 310.0543	AlogP: 3.65	#Rotatable Bonds: 3
Polar Surface Area: 55.12	Molecular Species: NEUTRAL	HBA: 5	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 4	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 10.14	CX Basic pKa: 3.90	CX LogP: 2.56	CX LogD: 2.56
Aromatic Rings: 2	Heavy Atoms: 20	QED Weighted: 0.53	Np Likeness Score: -0.86

1. Witschel M.. (2009) Design, synthesis and herbicidal activity of new iron chelating motifs for HPPD-inhibitors., 17 (12): [PMID:19028100] [10.1016/j.bmc.2008.11.006]

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