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(2S,5R,6S)-6-((S)-1-Hydroxy-ethyl)-3-[2-hydroxy-eth-(Z)-ylidene]-7-oxo-4-thia-1-aza-bicyclo[3.2.0]heptane-2-carboxylic acid

ID: ALA70997

Chembl Id: CHEMBL70997

PubChem CID: 44312005

Max Phase: Preclinical

Molecular Formula: C10H13NO5S

Molecular Weight: 259.28

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: C[C@H](O)[C@H]1C(=O)N2[C@@H]1S/C(=C\CO)[C@@H]2C(=O)O

Standard InChI: InChI=1S/C10H13NO5S/c1-4(13)6-8(14)11-7(10(15)16)5(2-3-12)17-9(6)11/h2,4,6-7,9,12-13H,3H2,1H3,(H,15,16)/b5-2-/t4-,6-,7+,9+/m0/s1

Standard InChI Key: JSFFLJKWWOLRGF-PMYJLPGOSA-N

Parent:

ALA70997
(2S,3Z,5R,6S)-6-[(1S)-1-hydroxyethyl]-3-(2-hydroxyethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

blaZ Beta-lactamase (285 Activities)

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

bla Beta-lactamase TEM (457 Activities)

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

bla Beta-lactamase OXA-1 (59 Activities)

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

bla Beta-lactamase OXA-9 (15 Activities)

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

ampC Beta-lactamase (730 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: 259.28	Molecular Weight (Monoisotopic): 259.0514	AlogP: -0.77	#Rotatable Bonds: 3
Polar Surface Area: 98.07	Molecular Species: ACID	HBA: 5	HBD: 3
#RO5 Violations: ┄	HBA (Lipinski): 6	HBD (Lipinski): 3	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 3.48	CX Basic pKa: ┄	CX LogP: -1.44	CX LogD: -4.82
Aromatic Rings: ┄	Heavy Atoms: 17	QED Weighted: 0.58	Np Likeness Score: 1.05

1. Cabri W, Bedeschi A, Perrone E, Visentin G, Jabes D, Giovanni F. (1993) Synthesis and -lactamase inhibitory activity of 6-hydroxyethyl thiaclavulanic acid., 3 (11): [10.1016/S0960-894X(01)80935-5]

Source(1):