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Compounds
ALA52658

4-{(2S,3R,4R,5S)-3,4-Dihydroxy-5-[(2S,3S)-3-((1S,2S)-2-hydroxy-1-methyl-propyl)-oxiranylmethyl]-tetrahydro-pyran-2-yl}-1-(6-dimethylamino-pyridin-3-yl)-butane-1,3-dione

ID: ALA52658

Chembl Id: CHEMBL52658

PubChem CID: 44297776

Max Phase: Preclinical

Molecular Formula: C23H34N2O7

Molecular Weight: 450.53

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: C[C@H]([C@@H]1O[C@H]1C[C@H]1CO[C@@H](CC(=O)CC(=O)c2ccc(N(C)C)nc2)[C@H](O)[C@@H]1O)[C@H](C)O

Standard InChI: InChI=1S/C23H34N2O7/c1-12(13(2)26)23-19(32-23)7-15-11-31-18(22(30)21(15)29)9-16(27)8-17(28)14-5-6-20(24-10-14)25(3)4/h5-6,10,12-13,15,18-19,21-23,26,29-30H,7-9,11H2,1-4H3/t12-,13-,15-,18-,19-,21+,22-,23-/m0/s1

Standard InChI Key: LHBFEGFMZYLNNO-DZGNYWRLSA-N

Alternative Forms

Parent:

ALA52658
4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-1-[6-(dimethylamino)pyridin-3-yl]butane-1,3-dione

Associated Targets(Human)

IARS1 Tchem Isoleucyl-tRNA synthetase (99 Activities)

Discover Target: IARS1

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

Associated Targets(non-human)

ileS Isoleucyl-tRNA synthetase (49 Activities)

Discover Target: ileS

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

Mus musculus (284745 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: 450.53	Molecular Weight (Monoisotopic): 450.2366	AlogP: 0.59	#Rotatable Bonds: 10
Polar Surface Area: 132.72	Molecular Species: NEUTRAL	HBA: 9	HBD: 3
#RO5 Violations: ┄	HBA (Lipinski): 9	HBD (Lipinski): 3	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 9.27	CX Basic pKa: 4.79	CX LogP: 0.33	CX LogD: 0.33
Aromatic Rings: 1	Heavy Atoms: 32	QED Weighted: 0.27	Np Likeness Score: 0.82

References

1. Bennett I, Broom NJ, Cassels R, Elder JS, Masson ND, O'Hanlon PJ.. (1999) Synthesis and antibacterial properties of beta-diketone acrylate bioisosteres of pseudomonic acid A., 9 (13): [PMID:10406653] [10.1016/s0960-894x(99)00296-6]

Source

Source(1):

Scientific Literature