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Compounds
ALA1766672

2-(2,3,4-Trimethoxyphenyl)-N-(5-chloropyrazin-2-yl)-1H-benzimidazole-4-carboxamide

ID: ALA1766672

Chembl Id: CHEMBL1766672

PubChem CID: 54583988

Max Phase: Preclinical

Molecular Formula: C21H18ClN5O4

Molecular Weight: 439.86

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1ccc(-c2nc3c(C(=O)Nc4cnc(Cl)cn4)cccc3[nH]2)c(OC)c1OC

Standard InChI: InChI=1S/C21H18ClN5O4/c1-29-14-8-7-12(18(30-2)19(14)31-3)20-25-13-6-4-5-11(17(13)27-20)21(28)26-16-10-23-15(22)9-24-16/h4-10H,1-3H3,(H,25,27)(H,24,26,28)

Standard InChI Key: YROSTNFPXNCMAH-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA1766672
N-(5-chloropyrazin-2-yl)-2-(2,3,4-trimethoxyphenyl)-1H-benzimidazole-4-carboxamide

Associated Targets(non-human)

Vero (26788 Activities)

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

Coxsackievirus B3 (1096 Activities)

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

Coxsackievirus A16 (112 Activities)

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

Coxsackievirus B6 (58 Activities)

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

Enterovirus A71 (1246 Activities)

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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: 439.86	Molecular Weight (Monoisotopic): 439.1047	AlogP: 3.95	#Rotatable Bonds: 6
Polar Surface Area: 111.25	Molecular Species: NEUTRAL	HBA: 7	HBD: 2
#RO5 Violations: 0	HBA (Lipinski): 9	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 0
CX Acidic pKa: 9.73	CX Basic pKa: 3.67	CX LogP: 2.89	CX LogD: 2.88
Aromatic Rings: 4	Heavy Atoms: 31	QED Weighted: 0.47	Np Likeness Score: -0.82

References

1. Xue F, Luo X, Ye C, Ye W, Wang Y.. (2011) Inhibitory properties of 2-substituent-1H-benzimidazole-4-carboxamide derivatives against enteroviruses., 19 (8): [PMID:21441033] [10.1016/j.bmc.2011.03.007]

Source

Source(1):

Scientific Literature