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3-(4-Chloro-phenyl)-2-(4-methyl-2-methylamino-thiazol-5-yl)-3H-quinazolin-4-one

ID: ALA487336

Chembl Id: CHEMBL487336

PubChem CID: 25017848

Max Phase: Preclinical

Molecular Formula: C19H15ClN4OS

Molecular Weight: 382.88

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CNc1nc(C)c(-c2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)s1

Standard InChI: InChI=1S/C19H15ClN4OS/c1-11-16(26-19(21-2)22-11)17-23-15-6-4-3-5-14(15)18(25)24(17)13-9-7-12(20)8-10-13/h3-10H,1-2H3,(H,21,22)

Standard InChI Key: AYXWCPYBVSRVPO-UHFFFAOYSA-N

Parent:

ALA487336
3-(4-Chloro-phenyl)-2-(4-methyl-2-methylamino-thiazol-5-yl)-3H-quinazolin-4-one

JUN Tchem Proto-oncogene c-JUN (434 Activities)

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

EIF4E Tchem Eukaryotic translation initation factor (600 Activities)

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

FaDu (1726 Activities)

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

NFKB2 Tchem Nuclear factor NF-kappa-B complex (2307 Activities)

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

Rattus norvegicus (775804 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: 382.88	Molecular Weight (Monoisotopic): 382.0655	AlogP: 4.51	#Rotatable Bonds: 3
Polar Surface Area: 59.81	Molecular Species: NEUTRAL	HBA: 6	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 5	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 0.64	CX LogP: 4.19	CX LogD: 4.19
Aromatic Rings: 4	Heavy Atoms: 26	QED Weighted: 0.57	Np Likeness Score: -1.51

1. Giri RS, Thaker HM, Giordano T, Williams J, Rogers D, Sudersanam V, Vasu KK.. (2009) Design, synthesis and characterization of novel 2-(2,4-disubstituted-thiazole-5-yl)-3-aryl-3H-quinazoline-4-one derivatives as inhibitors of NF-kappaB and AP-1 mediated transcription activation and as potential anti-inflammatory agents., 44 (5): [PMID:19064304] [10.1016/j.ejmech.2008.10.031]
2. Giri RS, Thaker HM, Giordano T, Chen B, Nuthalapaty S, Vasu KK, Sudarsanam V.. (2010) Synthesis and evaluation of quinazolinone derivatives as inhibitors of NF-kappaB, AP-1 mediated transcription and eIF-4E mediated translational activation: inhibitors of multi-pathways involve in cancer., 45 (9): [PMID:20557982] [10.1016/j.ejmech.2010.04.038]
3. Ye N, Ding Y, Wild C, Shen Q, Zhou J.. (2014) Small molecule inhibitors targeting activator protein 1 (AP-1)., 57 (16): [PMID:24831826] [10.1021/jm5004733]
4. Sharma PC, Bansal KK, Sharma A, Sharma D, Deep A.. (2020) Thiazole-containing compounds as therapeutic targets for cancer therapy., 188 [PMID:31926469] [10.1016/j.ejmech.2019.112016]

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