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3-(3-acetylsulfanyl-2-oxopropyl)indole-1-carboxylic acid benzyl ester

ID: ALA262739

Chembl Id: CHEMBL262739

PubChem CID: 16099881

Max Phase: Preclinical

Molecular Formula: C21H19NO4S

Molecular Weight: 381.45

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(=O)SCC(=O)Cc1cn(C(=O)OCc2ccccc2)c2ccccc12

Standard InChI: InChI=1S/C21H19NO4S/c1-15(23)27-14-18(24)11-17-12-22(20-10-6-5-9-19(17)20)21(25)26-13-16-7-3-2-4-8-16/h2-10,12H,11,13-14H2,1H3

Standard InChI Key: KFKIPDJTXBQTHU-UHFFFAOYSA-N

Parent:

ALA262739
3-(3-Acetylsulfanyl-2-oxopropyl)indole-1-carboxylic acid benzyl ester

PDF Tchem Peptide deformylase mitochondrial (169 Activities)

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

Escherichia coli (133304 Activities)

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

Bacillus subtilis (32866 Activities)

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

PDF1A Peptide deformylase 1A, chloroplastic (24 Activities)

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

def Peptide deformylase (311 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: 381.45	Molecular Weight (Monoisotopic): 381.1035	AlogP: 4.22	#Rotatable Bonds: 6
Polar Surface Area: 65.37	Molecular Species: NEUTRAL	HBA: 6	HBD: 0
#RO5 Violations: 0	HBA (Lipinski): 5	HBD (Lipinski): 0	#RO5 Violations (Lipinski): 0
CX Acidic pKa:	CX Basic pKa:	CX LogP: 3.77	CX LogD: 3.77
Aromatic Rings: 3	Heavy Atoms: 27	QED Weighted: 0.64	Np Likeness Score: -0.37

1. Boularot A, Giglione C, Petit S, Duroc Y, Alves de Sousa R, Larue V, Cresteil T, Dardel F, Artaud I, Meinnel T.. (2007) Discovery and refinement of a new structural class of potent peptide deformylase inhibitors., 50 (1): [PMID:17201406] [10.1021/jm060910c]

Source(1):