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Compounds
ALA1498742

SID842694

ID: ALA1498742

Chembl Id: CHEMBL1498742

PubChem CID: 644965

Max Phase: Preclinical

Molecular Formula: C19H18ClNO4

Molecular Weight: 359.81

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Cc1cc(C2C(=O)C(C(=O)c3ccc(Cl)cc3)C(=O)CC2(C)C)on1

Standard InChI: InChI=1S/C19H18ClNO4/c1-10-8-14(25-21-10)16-18(24)15(13(22)9-19(16,2)3)17(23)11-4-6-12(20)7-5-11/h4-8,15-16H,9H2,1-3H3

Standard InChI Key: KCFZLJTYWBJNEP-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA1498742
2-(4-Chloro-benzoyl)-5,5-dimethyl-4-(3-methyl-isoxazol-5-yl)-cyclohexane-1,3-dione

Associated Targets(Human)

HSD17B10 Tchem Endoplasmic reticulum-associated amyloid beta-peptide-binding protein (20669 Activities)

Discover Target: HSD17B10

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

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

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

EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

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

BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)

Discover Target: BAZ2B

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

GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)

Discover Target: GNAS

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

Associated Targets(non-human)

vpr Aberrant vpr protein (14595 Activities)

Discover Target: vpr

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

Hpd 4-hydroxyphenylpyruvate dioxygenase (11 Activities)

Discover Target: Hpd

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: 359.81	Molecular Weight (Monoisotopic): 359.0924	AlogP: 3.79	#Rotatable Bonds: 3
Polar Surface Area: 77.24	Molecular Species: NEUTRAL	HBA: 5	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): 5	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 7.81	CX Basic pKa: 0.53	CX LogP: 3.59	CX LogD: 3.45
Aromatic Rings: 2	Heavy Atoms: 25	QED Weighted: 0.62	Np Likeness Score: -0.33

References

1. PubChem BioAssay data set,
2. Santucci A, Bernardini G, Braconi D, Petricci E, Manetti F.. (2017) 4-Hydroxyphenylpyruvate Dioxygenase and Its Inhibition in Plants and Animals: Small Molecules as Herbicides and Agents for the Treatment of Human Inherited Diseases., 60 (10): [PMID:28128559] [10.1021/acs.jmedchem.6b01395]

Source

Source(2):