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Compounds
ALA3125620

2-(2-(3-(3-tert-butylureido)-5-chloro-2-oxo-6-(4-(pyridin-3-yl)phenyl)pyrazin-1(2H)-yl)acetamido)-N-(4-(trifluoromethyl)phenylsulfonyl)benzamide

ID: ALA3125620

Chembl Id: CHEMBL3125620

PubChem CID: 76332681

Max Phase: Preclinical

Molecular Formula: C36H31ClF3N7O6S

Molecular Weight: 782.20

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(C)(C)NC(=O)Nc1nc(Cl)c(-c2ccc(-c3cccnc3)cc2)n(CC(=O)Nc2ccccc2C(=O)NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1=O

Standard InChI: InChI=1S/C36H31ClF3N7O6S/c1-35(2,3)45-34(51)44-31-33(50)47(29(30(37)43-31)22-12-10-21(11-13-22)23-7-6-18-41-19-23)20-28(48)42-27-9-5-4-8-26(27)32(49)46-54(52,53)25-16-14-24(15-17-25)36(38,39)40/h4-19H,20H2,1-3H3,(H,42,48)(H,46,49)(H2,43,44,45,51)

Standard InChI Key: ZALFYELKEPOBLO-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA3125620
2-[[2-[3-(tert-butylcarbamoylamino)-5-chloro-2-oxo-6-[4-(3-pyridyl)phenyl]pyrazin-1-yl]acetyl]amino]-N-[4-(trifluoromethyl)phenyl]sulfonyl-benzamide

Associated Targets(Human)

Liver microsome (8277 Activities)

Explore this target

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

Caco-2 (12174 Activities)

Explore this target

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

Associated Targets(non-human)

NS3 NS3 protease (146 Activities)

Discover Target: NS3

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

NS3 protease (56 Activities)

Explore this target

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: 782.20	Molecular Weight (Monoisotopic): 781.1697	AlogP: 6.32	#Rotatable Bonds: 9
Polar Surface Area: 181.25	Molecular Species: ACID	HBA: 9	HBD: 4
#RO5 Violations: 2	HBA (Lipinski): 13	HBD (Lipinski): 4	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 4.11	CX Basic pKa: 4.84	CX LogP: 4.43	CX LogD: 4.27
Aromatic Rings: 5	Heavy Atoms: 54	QED Weighted: 0.13	Np Likeness Score: -1.49

References

1. Gising J, Belfrage AK, Alogheli H, Ehrenberg A, Åkerblom E, Svensson R, Artursson P, Karlén A, Danielson UH, Larhed M, Sandström A.. (2014) Achiral pyrazinone-based inhibitors of the hepatitis C virus NS3 protease and drug-resistant variants with elongated substituents directed toward the S2 pocket., 57 (5): [PMID:23517538] [10.1021/jm301887f]

Source

Source(1):

Scientific Literature