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2-(2-methoxyphenyl)-4-(1-(methylsulfonyl)indolin-5-yl)thiazole

ID: ALA3219189

Chembl Id: CHEMBL3219189

Cas Number: 949778-30-7

PubChem CID: 9356454

Max Phase: Preclinical

Molecular Formula: C19H18N2O3S2

Molecular Weight: 386.50

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1ccccc1-c1nc(-c2ccc3c(c2)CCN3S(C)(=O)=O)cs1

Standard InChI: InChI=1S/C19H18N2O3S2/c1-24-18-6-4-3-5-15(18)19-20-16(12-25-19)13-7-8-17-14(11-13)9-10-21(17)26(2,22)23/h3-8,11-12H,9-10H2,1-2H3

Standard InChI Key: LPLOMJOCYXZEFN-UHFFFAOYSA-N

Parent:

ALA3219189
1-methanesulfonyl-5-[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]-2,3-dihydro-1H-indole

DUSP3 Tchem Dual specificity protein phosphatase 3 (1161 Activities)

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

CDC25C Tchem Dual specificity phosphatase Cdc25C (295 Activities)

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

CDC25B Tchem Dual specificity phosphatase Cdc25B (1099 Activities)

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

CDC25A Tchem Dual specificity phosphatase Cdc25A (619 Activities)

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

PTPN1 Tchem Protein-tyrosine phosphatase 1B (8528 Activities)

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

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

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Molecular Weight: 386.50	Molecular Weight (Monoisotopic): 386.0759	AlogP: 3.81	#Rotatable Bonds: 4
Polar Surface Area: 59.50	Molecular Species: NEUTRAL	HBA: 5	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): 5	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 1.33	CX LogP: 3.17	CX LogD: 3.17
Aromatic Rings: 3	Heavy Atoms: 26	QED Weighted: 0.68	Np Likeness Score: -1.71

1. Collins JC, Armstrong A, Chapman KL, Cordingley HC, Jaxa-Chamiec AA, Judd KE, Mann DJ, Scott KA, Tralau-Stewart CJ, Low CMR. (2013) Prospective use of molecular field points in ligand-based virtual screening: efficient identification of new reversible Cdc25 inhibitors, 4 (8): [10.1039/C3MD00047H]

Source(1):