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2-(3,5-Di-tert-butyl-phenyl)-3H-benzoimidazole-5-carboxamidine

ID: ALA39178

Chembl Id: CHEMBL39178

PubChem CID: 44286216

Max Phase: Preclinical

Molecular Formula: C22H28N4

Molecular Weight: 348.49

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(C)(C)c1cc(-c2nc3cc(C(=N)N)ccc3[nH]2)cc(C(C)(C)C)c1

Standard InChI: InChI=1S/C22H28N4/c1-21(2,3)15-9-14(10-16(12-15)22(4,5)6)20-25-17-8-7-13(19(23)24)11-18(17)26-20/h7-12H,1-6H3,(H3,23,24)(H,25,26)

Standard InChI Key: FSSLJEJYEZCPLH-UHFFFAOYSA-N

Parent:

ALA39178
2-(3,5-ditert-butylphenyl)-3H-benzimidazole-5-carboximidamide

spo0F KinA/Spo0F (sporulation kinase A/sporulation initiation phosphotransferase F) (79 Activities)

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

Staphylococcus aureus (210822 Activities)

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

Enterococcus faecalis (29875 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: 348.49	Molecular Weight (Monoisotopic): 348.2314	AlogP: 5.11	#Rotatable Bonds: 2
Polar Surface Area: 78.55	Molecular Species: BASE	HBA: 2	HBD: 3
#RO5 Violations: 1	HBA (Lipinski): 4	HBD (Lipinski): 4	#RO5 Violations (Lipinski): 1
CX Acidic pKa: 11.47	CX Basic pKa: 10.70	CX LogP: 4.95	CX LogD: 2.92
Aromatic Rings: 3	Heavy Atoms: 26	QED Weighted: 0.44	Np Likeness Score: -0.87

1. Weidner-Wells MA, Ohemeng KA, Nguyen VN, Fraga-Spano S, Macielag MJ, Werblood HM, Foleno BD, Webb GC, Barrett JF, Hlasta DJ.. (2001) Amidino benzimidazole inhibitors of bacterial two-component systems., 11 (12): [PMID:11412977] [10.1016/s0960-894x(01)00024-5]

Source(1):