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S-2-Benzamidophenyl 2-methylpropanethioate

ID: ALA3775936

Chembl Id: CHEMBL3775936

PubChem CID: 53374868

Max Phase: Preclinical

Molecular Formula: C17H17NO2S

Molecular Weight: 299.40

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(C)C(=O)Sc1ccccc1NC(=O)c1ccccc1

Standard InChI: InChI=1S/C17H17NO2S/c1-12(2)17(20)21-15-11-7-6-10-14(15)18-16(19)13-8-4-3-5-9-13/h3-12H,1-2H3,(H,18,19)

Standard InChI Key: UFMMPSKCGPWMLI-UHFFFAOYSA-N

TP53 Tchem Cellular tumor antigen p53/Peptidyl-prolyl cis-trans isomerase D (10 Activities)

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

TP53 Tchem Cellular tumor antigen p53/Death-associated protein kinase 1 (10 Activities)

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

TP53 Tchem Tumour suppressor protein p53/Mdm4 (85 Activities)

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

TP53 Tchem Tumour suppressor p53/oncoprotein Mdm2 (2075 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: 299.40	Molecular Weight (Monoisotopic): 299.0980	AlogP: 4.21	#Rotatable Bonds: 4
Polar Surface Area: 46.17	Molecular Species: NEUTRAL	HBA: 3	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 3	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: 5.04	CX LogD: 5.04
Aromatic Rings: 2	Heavy Atoms: 21	QED Weighted: 0.86	Np Likeness Score: -1.05

1. Uesato S, Matsuura Y, Matsue S, Sumiyoshi T, Hirata Y, Takemoto S, Kawaratani Y, Yamai Y, Ishida K, Sasaki T, Enari M.. (2016) Discovery of new low-molecular-weight p53-Mdmx disruptors and their anti-cancer activities., 24 (8): [PMID:27010502] [10.1016/j.bmc.2016.03.021]

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