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(R)-6-((4,6-dihydropyrazolo[1,5-c]thiazol-2-yl)methylene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

ID: ALA1673091

Chembl Id: CHEMBL1673091

PubChem CID: 53319078

Max Phase: Preclinical

Molecular Formula: C12H9N3O3S2

Molecular Weight: 307.36

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=C(O)C1=CS[C@@H]2/C(=C\c3cc4n(n3)CSC4)C(=O)N12

Standard InChI: InChI=1S/C12H9N3O3S2/c16-10-8(11-15(10)9(4-20-11)12(17)18)2-6-1-7-3-19-5-14(7)13-6/h1-2,4,11H,3,5H2,(H,17,18)/b8-2-/t11-/m1/s1

Standard InChI Key: PIQJFYXOGLAPEL-GPWUBDCCSA-N

bla Beta-lactamase SHV-5 (17 Activities)

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

blaSHV-95 Beta-lactamase SHV-95 (4 Activities)

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

bla Beta-lactamase SHV-1 (117 Activities)

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

blaSHV-48 Extended-spectrum beta-lactamase SHV-48 (4 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: 307.36	Molecular Weight (Monoisotopic): 307.0085	AlogP: 1.31	#Rotatable Bonds: 2
Polar Surface Area: 75.43	Molecular Species: ACID	HBA: 6	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 6	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 3.44	CX Basic pKa: 2.12	CX LogP: -0.03	CX LogD: -3.22
Aromatic Rings: 1	Heavy Atoms: 20	QED Weighted: 0.66	Np Likeness Score: -0.60

1. Bethel CR, Distler AM, Ruszczycky MW, Carey MP, Carey PR, Hujer AM, Taracila M, Helfand MS, Thomson JM, Kalp M, Anderson VE, Leonard DA, Hujer KM, Abe T, Venkatesan AM, Mansour TS, Bonomo RA.. (2008) Inhibition of OXA-1 beta-lactamase by penems., 52 (9): [PMID:18559643] [10.1128/aac.01677-07]
2. Baig MH, Shakil S, Khan AU. (2012) Homology modeling and docking study of recent SHV type -lactamses with traditional and novel inhibitors: an in silico approach to combat problem of multiple drug resistance in various infections, 21 (9): [10.1007/s00044-011-9736-8]

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