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Compounds
ALA1299753

SID24815253

ID: ALA1299753

Chembl Id: CHEMBL1299753

Cas Number: 851978-50-2

PubChem CID: 16194584

Max Phase: Preclinical

Molecular Formula: C17H15N3O4S

Molecular Weight: 357.39

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1cccc2sc(NNC(=O)C3COc4ccccc4O3)nc12

Standard InChI: InChI=1S/C17H15N3O4S/c1-22-12-7-4-8-14-15(12)18-17(25-14)20-19-16(21)13-9-23-10-5-2-3-6-11(10)24-13/h2-8,13H,9H2,1H3,(H,18,20)(H,19,21)

Standard InChI Key: WMLRMPWNFMVGNE-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA1299753
N'-(4-methoxybenzo[d]thiazol-2-yl)-2,3-dihydrobenzo[b][1,4]dioxine-2-carbohydrazide

Associated Targets(Human)

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

ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)

Discover Target: ATAD5

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

POLI Tchem DNA polymerase iota (116820 Activities)

Discover Target: POLI

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

GLS Tchem Glutaminase kidney isoform, mitochondrial (16997 Activities)

Discover Target: GLS

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

PTH1R Tclin Parathyroid hormone receptor (47172 Activities)

Discover Target: PTH1R

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

SAE1 Tbio SUMO-activating enzyme (861 Activities)

Discover Target: SAE1

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

Associated Targets(non-human)

ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)

Discover Target: ffp

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

FTL Ferritin light chain (43324 Activities)

Discover Target: FTL

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

Rorc Nuclear receptor ROR-gamma (89407 Activities)

Discover Target: Rorc

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

Plasmodium falciparum (966862 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: 357.39	Molecular Weight (Monoisotopic): 357.0783	AlogP: 2.59	#Rotatable Bonds: 4
Polar Surface Area: 81.71	Molecular Species: NEUTRAL	HBA: 7	HBD: 2
#RO5 Violations: 0	HBA (Lipinski): 7	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 0
CX Acidic pKa: 10.96	CX Basic pKa: 2.05	CX LogP: 3.14	CX LogD: 3.14
Aromatic Rings: 3	Heavy Atoms: 25	QED Weighted: 0.70	Np Likeness Score: -1.47

References

1. PubChem BioAssay data set,
2. Krajnak K, Dahl R.. (2018) Small molecule SUMOylation activators are novel neuroprotective agents., 28 (3): [PMID:29269215] [10.1016/j.bmcl.2017.12.028]

Source

Source(2):