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

྾

2-Oxo-N-(5-pyridin-4-yl)-1,3,4-thiadiazol-2-yl)-1,2-dihydroquinoline-4-carboxamide

ID: ALA3613461

Chembl Id: CHEMBL3613461

PubChem CID: 118234198

Max Phase: Preclinical

Molecular Formula: C17H11N5O2S

Molecular Weight: 349.38

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=C(Nc1nnc(-c2ccncc2)s1)c1cc(=O)[nH]c2ccccc12

Standard InChI: InChI=1S/C17H11N5O2S/c23-14-9-12(11-3-1-2-4-13(11)19-14)15(24)20-17-22-21-16(25-17)10-5-7-18-8-6-10/h1-9H,(H,19,23)(H,20,22,24)

Standard InChI Key: COLHTAJZZCFZDN-UHFFFAOYSA-N

Parent:

ALA3613461
2-oxo-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)-1H-quinoline-4-carboxamide

APOBEC3G Tchem DNA dC->dU-editing enzyme APOBEC-3G (12481 Activities)

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

APOBEC3A Tchem Probable DNA dC->dU-editing enzyme APOBEC-3A (890 Activities)

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

APOBEC3B Tbio DNA dC->dU-editing enzyme APOBEC-3B (8 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: 349.38	Molecular Weight (Monoisotopic): 349.0633	AlogP: 2.69	#Rotatable Bonds: 3
Polar Surface Area: 100.63	Molecular Species: NEUTRAL	HBA: 6	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 7	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 6.90	CX Basic pKa: 2.98	CX LogP: 1.79	CX LogD: 1.23
Aromatic Rings: 4	Heavy Atoms: 25	QED Weighted: 0.59	Np Likeness Score: -1.78

1. Olson ME, Abate-Pella D, Perkins AL, Li M, Carpenter MA, Rathore A, Harris RS, Harki DA.. (2015) Oxidative Reactivities of 2-Furylquinolines: Ubiquitous Scaffolds in Common High-Throughput Screening Libraries., 58 (18): [PMID:26358009] [10.1021/acs.jmedchem.5b00930]
2. Olson ME, Abate-Pella D, Perkins AL, Li M, Carpenter MA, Rathore A, Harris RS, Harki DA.. (2015) Oxidative Reactivities of 2-Furylquinolines: Ubiquitous Scaffolds in Common High-Throughput Screening Libraries., 58 (18): [PMID:26358009] [10.1021/acs.jmedchem.5b00930]
3. (2015) Small molecule inhibitors of apobec3g and apobec3b,

Source(2):