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Compounds
ALA4214242

(3S,5S)-8-(4-fluorophenyl)-N,5-dimethyl-1-(methylsulfonyl)-3-(methylsulfonylmethyl)-1,2,3,5-tetrahydrobenzofuro[6,5-e][1,4]oxazepine-7-carboxamide

ID: ALA4214242

Chembl Id: CHEMBL4214242

PubChem CID: 57331054

Max Phase: Preclinical

Molecular Formula: C23H25FN2O7S2

Molecular Weight: 524.59

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)[C@H](C)O[C@H](CS(C)(=O)=O)CN3S(C)(=O)=O

Standard InChI: InChI=1S/C23H25FN2O7S2/c1-13-17-9-18-20(33-22(21(18)23(27)25-2)14-5-7-15(24)8-6-14)10-19(17)26(35(4,30)31)11-16(32-13)12-34(3,28)29/h5-10,13,16H,11-12H2,1-4H3,(H,25,27)/t13-,16-/m0/s1

Standard InChI Key: PCQOPPOYJPHFQB-BBRMVZONSA-N

Alternative Forms

Parent:

ALA4214242
(3S,5S)-8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-3-(methylsulfonylmethyl)-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide

Associated Targets(Human)

Huh-7 (12904 Activities)

Explore this target

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

Associated Targets(non-human)

NS5A Nonstructural protein 5A (2812 Activities)

Discover Target: NS5A

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

NS5B Hepatitis C virus NS5B RNA-dependent RNA polymerase (3026 Activities)

Discover Target: NS5B

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: 524.59	Molecular Weight (Monoisotopic): 524.1087	AlogP: 2.87	#Rotatable Bonds: 5
Polar Surface Area: 122.99	Molecular Species: NEUTRAL	HBA: 7	HBD: 1
#RO5 Violations: 1	HBA (Lipinski): 9	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 1
CX Acidic pKa:	CX Basic pKa:	CX LogP: 0.37	CX LogD: 0.37
Aromatic Rings: 3	Heavy Atoms: 35	QED Weighted: 0.54	Np Likeness Score: -0.49

References

1. Zhong M, Peng E, Huang N, Huang Q, Huq A, Lau M, Colonno R, Li L.. (2018) Discovery of novel potent HCV NS5B polymerase non-nucleoside inhibitors bearing a fused benzofuran scaffold., 28 (5): [PMID:29422387] [10.1016/j.bmcl.2018.01.029]

Source

Source(1):

Scientific Literature