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Compounds
ALA479371

(R)-N-(4-chlorobenzyl)-2-(((2-hydroxy-2-(pyridin-2-yl)ethyl)(methyl)amino)methyl)-7-methyl-4-oxo-4,7-dihydrofuro[2,3-b]pyridine-5-carboxamide

ID: ALA479371

Chembl Id: CHEMBL479371

PubChem CID: 10195634

Max Phase: Preclinical

Molecular Formula: C25H25ClN4O4

Molecular Weight: 480.95

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CN(Cc1cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c2o1)C[C@@H](O)c1ccccn1

Standard InChI: InChI=1S/C25H25ClN4O4/c1-29(15-22(31)21-5-3-4-10-27-21)13-18-11-19-23(32)20(14-30(2)25(19)34-18)24(33)28-12-16-6-8-17(26)9-7-16/h3-11,14,22,31H,12-13,15H2,1-2H3,(H,28,33)/t22-/m1/s1

Standard InChI Key: WWIRUPXBOJTXFO-JOCHJYFZSA-N

Alternative Forms

Parent:

ALA479371
(R)-N-(4-chlorobenzyl)-2-(((2-hydroxy-2-(pyridin-2-yl)ethyl)(methyl)amino)methyl)-7-methyl-4-oxo-4,7-dihydrofuro[2,3-b]pyridine-5-carboxamide

Associated Targets(Human)

HFF (3142 Activities)

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

Associated Targets(non-human)

Human betaherpesvirus 5 (5122 Activities)

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

Human gammaherpesvirus 4 (1538 Activities)

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

Human alphaherpesvirus 3 (4092 Activities)

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

Human alphaherpesvirus 1 (11089 Activities)

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

DNA polymerase catalytic subunit (5 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: 480.95	Molecular Weight (Monoisotopic): 480.1564	AlogP: 3.28	#Rotatable Bonds: 8
Polar Surface Area: 100.60	Molecular Species: NEUTRAL	HBA: 7	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 8	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 13.38	CX Basic pKa: 6.60	CX LogP: 2.32	CX LogD: 2.25
Aromatic Rings: 4	Heavy Atoms: 34	QED Weighted: 0.40	Np Likeness Score: -1.42

References

1. Schnute ME, Brideau RJ, Collier SA, Cudahy MM, Hopkins TA, Knechtel ML, Oien NL, Sackett RS, Scott A, Stephan ML, Wathen MW, Wieber JL.. (2008) Synthesis of 4-oxo-4,7-dihydrofuro[2,3-b]pyridine-5-carboxamides with broad-spectrum human herpesvirus polymerase inhibition., 18 (14): [PMID:18595689] [10.1016/j.bmcl.2008.06.060]

Source

Source(1):

Scientific Literature