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5-[(3,5-Dichloro-4-pyridyl)sulfanyl]-N-(4-methoxyphenyl)-4-nitrothiophene-2-carboxamide

ID: ALA2159504

Chembl Id: CHEMBL2159504

Cas Number: 1247823-27-3

PubChem CID: 60207384

Max Phase: Preclinical

Molecular Formula: C17H11Cl2N3O4S2

Molecular Weight: 456.33

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1ccc(NC(=O)c2cc([N+](=O)[O-])c(Sc3c(Cl)cncc3Cl)s2)cc1

Standard InChI: InChI=1S/C17H11Cl2N3O4S2/c1-26-10-4-2-9(3-5-10)21-16(23)14-6-13(22(24)25)17(27-14)28-15-11(18)7-20-8-12(15)19/h2-8H,1H3,(H,21,23)

Standard InChI Key: AAUNMCCIUSOUMN-UHFFFAOYSA-N

Parent:

ALA2159504
5-((3,5-dichloropyridin-4-yl)thio)-N-(4-methoxyphenyl)-4-nitrothiophene-2-carboxamide

USP7 Tchem Ubiquitin carboxyl-terminal hydrolase 7 (837 Activities)

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

USP47 Tchem Ubiquitin carboxyl-terminal hydrolase 47 (99 Activities)

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

CASP3 Tchem Caspase-3 (3632 Activities)

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

Plasma (10718 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: 456.33	Molecular Weight (Monoisotopic): 454.9568	AlogP: 5.77	#Rotatable Bonds: 6
Polar Surface Area: 94.36	Molecular Species: NEUTRAL	HBA: 7	HBD: 1
#RO5 Violations: 1	HBA (Lipinski): 7	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 1
CX Acidic pKa: 13.08	CX Basic pKa: 1.28	CX LogP: 5.11	CX LogD: 5.11
Aromatic Rings: 3	Heavy Atoms: 28	QED Weighted: 0.37	Np Likeness Score: -1.53

1. Weinstock J, Wu J, Cao P, Kingsbury WD, McDermott JL, Kodrasov MP, McKelvey DM, Suresh Kumar KG, Goldenberg SJ, Mattern MR, Nicholson B.. (2012) Selective Dual Inhibitors of the Cancer-Related Deubiquitylating Proteases USP7 and USP47., 3 (10): [PMID:24900381] [10.1021/ml200276j]
2. Li P, Liu HM.. (2020) Recent advances in the development of ubiquitin-specific-processing protease 7 (USP7) inhibitors., 191 [PMID:32092586] [10.1016/j.ejmech.2020.112107]

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