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Compounds
ALA2418585

(S,E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydroisobenzofuran-5-yl)-4-methyl-N-(oxiran-2-yl)hex-4-enamide

ID: ALA2418585

Chembl Id: CHEMBL2418585

PubChem CID: 73349141

Max Phase: Preclinical

Molecular Formula: C19H23NO6

Molecular Weight: 361.39

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)N[C@@H]1CO1)C(=O)OC2

Standard InChI: InChI=1S/C19H23NO6/c1-10(5-7-14(21)20-15-9-25-15)4-6-12-17(22)16-13(8-26-19(16)23)11(2)18(12)24-3/h4,15,22H,5-9H2,1-3H3,(H,20,21)/b10-4+/t15-/m0/s1

Standard InChI Key: QHUFFWPCQKTQFN-SHBKCBRUSA-N

Alternative Forms

Parent:

ALA2418585
(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-[(2S)-oxiran-2-yl]hex-4-enamide

Associated Targets(Human)

K562 (73714 Activities)

Explore this target

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

HDAC1 Tclin Histone deacetylase (6747 Activities)

Discover Target: HDAC1

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

IMPDH2 Tclin Inosine-5'-monophosphate dehydrogenase 2 (1326 Activities)

Discover Target: IMPDH2

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

IMPDH1 Tclin Inosine-5'-monophosphate dehydrogenase 1 (221 Activities)

Discover Target: IMPDH1

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: 361.39	Molecular Weight (Monoisotopic): 361.1525	AlogP: 2.12	#Rotatable Bonds: 7
Polar Surface Area: 97.39	Molecular Species: NEUTRAL	HBA: 6	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 7	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 9.74	CX Basic pKa: ┄	CX LogP: 3.05	CX LogD: 3.05
Aromatic Rings: 1	Heavy Atoms: 26	QED Weighted: 0.44	Np Likeness Score: 1.37

References

1. Sunohara K, Mitsuhashi S, Shigetomi K, Ubukata M.. (2013) Discovery of N-(2,3,5-triazoyl)mycophenolic amide and mycophenolic epoxyketone as novel inhibitors of human IMPDH., 23 (18): [PMID:23937979] [10.1016/j.bmcl.2013.07.016]

Source

Source(1):

Scientific Literature