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Compounds
ALA1822846

(S)-5-((2-Nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-ylamino)methyl)-2-(trifluoromethoxy)-phenol

ID: ALA1822846

Chembl Id: CHEMBL1822846

PubChem CID: 53465823

Max Phase: Preclinical

Molecular Formula: C14H13F3N4O5

Molecular Weight: 374.27

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](NCc1ccc(OC(F)(F)F)c(O)c1)C2

Standard InChI: InChI=1S/C14H13F3N4O5/c15-14(16,17)26-11-2-1-8(3-10(11)22)4-18-9-5-20-6-12(21(23)24)19-13(20)25-7-9/h1-3,6,9,18,22H,4-5,7H2/t9-/m0/s1

Standard InChI Key: PNXWPVXTBHTLMJ-VIFPVBQESA-N

Alternative Forms

Parent:

ALA1822846
5-[[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]amino]methyl]-2-(trifluoromethoxy)phenol

Associated Targets(non-human)

Mycobacterium tuberculosis (203094 Activities)

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

ddn Putative uncharacterized protein (49 Activities)

Discover Target: ddn

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

Liver (8163 Activities)

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

Mus musculus (284745 Activities)

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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: 374.27	Molecular Weight (Monoisotopic): 374.0838	AlogP: 1.95	#Rotatable Bonds: 5
Polar Surface Area: 111.68	Molecular Species: NEUTRAL	HBA: 8	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 9	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 9.44	CX Basic pKa: 7.60	CX LogP: 3.36	CX LogD: 3.09
Aromatic Rings: 2	Heavy Atoms: 26	QED Weighted: 0.61	Np Likeness Score: -0.68

References

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

Source(1):

Scientific Literature