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(S)-6-(3-Fluoro-4-(trifluoromethoxy)benzyloxy)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine

ID: ALA1822842

Chembl Id: CHEMBL1822842

PubChem CID: 53465825

Max Phase: Preclinical

Molecular Formula: C14H11F4N3O5

Molecular Weight: 377.25

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(OC(F)(F)F)c(F)c1)C2

Standard InChI: InChI=1S/C14H11F4N3O5/c15-10-3-8(1-2-11(10)26-14(16,17)18)6-24-9-4-20-5-12(21(22)23)19-13(20)25-7-9/h1-3,5,9H,4,6-7H2/t9-/m0/s1

Standard InChI Key: SJFPMFFAZVCHMO-VIFPVBQESA-N

Parent:

ALA1822842
(6S)-6-[[3-fluoro-4-(trifluoromethoxy)phenyl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine

Mycobacterium tuberculosis (203094 Activities)

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

ddn Putative uncharacterized protein (49 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: 377.25	Molecular Weight (Monoisotopic): 377.0635	AlogP: 2.81	#Rotatable Bonds: 5
Polar Surface Area: 88.65	Molecular Species: NEUTRAL	HBA: 7	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): 8	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: 4.28	CX LogD: 4.28
Aromatic Rings: 2	Heavy Atoms: 26	QED Weighted: 0.45	Np Likeness Score: -0.89

1. Cherian J, Choi I, Nayyar A, Manjunatha UH, Mukherjee T, Lee YS, Boshoff HI, Singh R, Ha YH, Goodwin M, Lakshminarayana SB, Niyomrattanakit P, Jiricek J, Ravindran S, Dick T, Keller TH, Dartois V, Barry CE.. (2011) Structure-activity relationships of antitubercular nitroimidazoles. 3. Exploration of the linker and lipophilic tail of ((s)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl)-(4-trifluoromethoxybenzyl)amine (6-amino PA-824)., 54 (16): [PMID:21755942] [10.1021/jm1010644]

Source(1):