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Compounds
ALA4794022

ID: ALA4794022

Max Phase: Preclinical

Molecular Formula: C25H20BrClN2O4S

Molecular Weight: 559.87

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Representations

Canonical SMILES: O=C(O)c1cccc2c1NC(c1cccc(Br)c1)C1CC(Sc3ccccc3[N+](=O)[O-])C(Cl)C21

Standard InChI: InChI=1S/C25H20BrClN2O4S/c26-14-6-3-5-13(11-14)23-17-12-20(34-19-10-2-1-9-18(19)29(32)33)22(27)21(17)15-7-4-8-16(25(30)31)24(15)28-23/h1-11,17,20-23,28H,12H2,(H,30,31)

Standard InChI Key: XAXWAUYMIPGHTD-UHFFFAOYSA-N

Associated Targets(Human)

Dual specificity protein phosphatase 3 1161 Activities

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

Tyrosine-protein phosphatase non-receptor type 5 536 Activities

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

Hematopoietic cell protein-tyrosine phosphatase 70Z-PEP 1215 Activities

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

Protein-tyrosine phosphatase 1B 8528 Activities

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

Protein-tyrosine phosphatase LC-PTP 886 Activities

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

Protein phosphatase 2C beta 71 Activities

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

Protein phosphatase 1G 12 Activities

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

Receptor-type tyrosine-protein phosphatase O 15 Activities

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

Associated Targets(non-human)

Tyrosine-protein phosphatase non-receptor type 5 14 Activities

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: Unknown	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

Properties

Molecular Weight: 559.87	Molecular Weight (Monoisotopic): 558.0016	AlogP: 7.09	#Rotatable Bonds: 5
Polar Surface Area: 92.47	Molecular Species: ACID	HBA: 5	HBD: 2
#RO5 Violations: 2	HBA (Lipinski): 6	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 4.59	CX Basic pKa: 0.74	CX LogP: 7.17	CX LogD: 4.43
Aromatic Rings: 3	Heavy Atoms: 34	QED Weighted: 0.20	Np Likeness Score: -0.63

References

1. Hou X,Sun JP,Ge L,Liang X,Li K,Zhang Y,Fang H. (2020) Inhibition of striatal-enriched protein tyrosine phosphatase by targeting computationally revealed cryptic pockets., 190 [PMID:32078861] [10.1016/j.ejmech.2020.112131]

Source

Source(1):

Scientific Literature