JavaScript seems to be disabled in your browser. For the best experience on our site, be sure to turn on Javascript in your browser.

྾

(R)-4-(1-(1-(4-Chlorophenyl)-1H-1,2,3-triazol-4-yl)ethoxy)-quinoline1-Oxide

ID: ALA549612

Chembl Id: CHEMBL549612

PubChem CID: 44220271

Max Phase: Preclinical

Molecular Formula: C19H15ClN4O2

Molecular Weight: 366.81

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: C[C@@H](Oc1cc[n+]([O-])c2ccccc12)c1cn(-c2ccc(Cl)cc2)nn1

Standard InChI: InChI=1S/C19H15ClN4O2/c1-13(17-12-23(22-21-17)15-8-6-14(20)7-9-15)26-19-10-11-24(25)18-5-3-2-4-16(18)19/h2-13H,1H3/t13-/m1/s1

Standard InChI Key: SVKHERCOWKMPQO-CYBMUJFWSA-N

Parent:

ALA549612
4-[(1r)-1-[1-(4-Chlorophenyl)-1,2,3-Triazol-4-Yl]ethoxy]-1-Oxidanyl-Quinoline

IMPDH2 Tclin Inosine-5'-monophosphate dehydrogenase 2 (1326 Activities)

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

Inosine-5'-monophosphate dehydrogenase, probable (496 Activities)

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

guaB Inosine-5'-monophosphate dehydrogenase (29 Activities)

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

Staphylococcus aureus (210822 Activities)

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

Listeria monocytogenes (2626 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: 366.81	Molecular Weight (Monoisotopic): 366.0884	AlogP: 3.85	#Rotatable Bonds: 4
Polar Surface Area: 66.88	Molecular Species: NEUTRAL	HBA: 5	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): 6	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 3.24	CX LogP: 3.56	CX LogD: 3.56
Aromatic Rings: 4	Heavy Atoms: 26	QED Weighted: 0.41	Np Likeness Score: -1.12

1. Maurya SK, Gollapalli DR, Kirubakaran S, Zhang M, Johnson CR, Benjamin NN, Hedstrom L, Cuny GD.. (2009) Triazole inhibitors of Cryptosporidium parvum inosine 5'-monophosphate dehydrogenase., 52 (15): [PMID:19624136] [10.1021/jm900410u]
2. Mandapati K, Gorla SK, House AL, McKenney ES, Zhang M, Rao SN, Gollapalli DR, Mann BJ, Goldberg JB, Cuny GD, Glomski IJ, Hedstrom L.. (2014) Repurposing cryptosporidium inosine 5'-monophosphate dehydrogenase inhibitors as potential antibacterial agents., 5 (8): [PMID:25147601] [10.1021/ml500203p]

Source(1):