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Compounds
ALA206949

N-lactobionyl-beta-[N-tert-butyl-4-amidomethylphenylnitrone]-L-aspartyl-1H,1H,2H,2H-perfluorooctylamide

ID: ALA206949

Chembl Id: CHEMBL206949

PubChem CID: 44410816

Max Phase: Preclinical

Molecular Formula: C37H49F13N4O14

Molecular Weight: 1020.79

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(C)(C)/[N+]([O-])=C/c1ccc(CNC(=O)CC(NC(=O)[C@H](O)[C@H](O)[C@@H](C[C@H](O)CO)O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C(=O)NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1

Standard InChI: InChI=1S/C37H49F13N4O14/c1-31(2,3)54(66)13-17-6-4-16(5-7-17)12-52-22(58)11-19(28(64)51-9-8-32(38,39)33(40,41)34(42,43)35(44,45)36(46,47)37(48,49)50)53-29(65)26(62)23(59)20(10-18(57)14-55)67-30-27(63)25(61)24(60)21(15-56)68-30/h4-7,13,18-21,23-27,30,55-57,59-63H,8-12,14-15H2,1-3H3,(H,51,64)(H,52,58)(H,53,65)/b54-13-/t18-,19?,20+,21+,23+,24-,25-,26+,27+,30+/m0/s1

Standard InChI Key: CFSSANMHQWMCTD-SRZJADPBSA-N

Alternative Forms

Parent:

ALA206949
N-tert-butyl-1-[4-[[[4-oxo-3-[[(2R,3S,4R,6S)-2,3,6,7-tetrahydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptanoyl]amino]-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylamino)butanoyl]amino]methyl]phenyl]methanimine oxide

Associated Targets(non-human)

Mixed cortical cells (27 Activities)

Explore this target

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

Rotifers (49 Activities)

Explore this target

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

Molecule Features

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

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 1020.79	Molecular Weight (Monoisotopic): 1020.3038	AlogP: ┄	#Rotatable Bonds: ┄
Polar Surface Area: ┄	Molecular Species: ┄	HBA: ┄	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): ┄	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: ┄	CX LogD: ┄
Aromatic Rings: ┄	Heavy Atoms: ┄	QED Weighted: ┄	Np Likeness Score: ┄

References

1. Ortial S, Durand G, Poeggeler B, Polidori A, Pappolla MA, Böker J, Hardeland R, Pucci B.. (2006) Fluorinated amphiphilic amino acid derivatives as antioxidant carriers: a new class of protective agents., 49 (9): [PMID:16640342] [10.1021/jm060027e]

Source

Source(1):

Scientific Literature