JavaScript seems to be disabled in your browser. For the best experience on our site, be sure to turn on Javascript in your browser.

྾

Home
Compounds
ALA1706731

SID57255758

ID: ALA1706731

Chembl Id: CHEMBL1706731

PubChem CID: 3879364

Max Phase: Preclinical

Molecular Formula: C22H25NO6S

Molecular Weight: 431.51

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Cc1ccc(C)c(C(=O)COC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c1

Standard InChI: InChI=1S/C22H25NO6S/c1-15-4-5-16(2)19(12-15)20(24)14-29-22(25)18-7-6-17(3)21(13-18)30(26,27)23-8-10-28-11-9-23/h4-7,12-13H,8-11,14H2,1-3H3

Standard InChI Key: PGWUCBBTVCNQLA-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA1706731
[2-(2,5-Dimethylphenyl)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate

Associated Targets(Human)

NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)

Discover Target: NFE2L2

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

GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)

Discover Target: GLP1R

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

Explore this target

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

MDR1 Benomyl/methotrexate resistance protein (37 Activities)

Discover Target: MDR1

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: 431.51	Molecular Weight (Monoisotopic): 431.1403	AlogP: 2.67	#Rotatable Bonds: 6
Polar Surface Area: 89.98	Molecular Species: NEUTRAL	HBA: 6	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): 7	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 13.84	CX Basic pKa: ┄	CX LogP: 3.58	CX LogD: 3.58
Aromatic Rings: 2	Heavy Atoms: 30	QED Weighted: 0.52	Np Likeness Score: -1.78

References

1. PubChem BioAssay data set,

Source

Source(1):

PubChem BioAssays