N-(1-morpholinopropan-2-yl)-6-(8-phenyl-1Himidazo[4,5-c][1,7]naphthyridin-1-yl)benzo[d]thiazol-2-amine

ID: ALA3927501

PubChem CID: 134140620

Max Phase: Preclinical

Molecular Formula: C29H27N7OS

Molecular Weight: 521.65

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(CN1CCOCC1)Nc1nc2ccc(-n3cnc4cnc5cnc(-c6ccccc6)cc5c43)cc2s1

Standard InChI: InChI=1S/C29H27N7OS/c1-19(17-35-9-11-37-12-10-35)33-29-34-23-8-7-21(13-27(23)38-29)36-18-32-26-16-31-25-15-30-24(14-22(25)28(26)36)20-5-3-2-4-6-20/h2-8,13-16,18-19H,9-12,17H2,1H3,(H,33,34)

Standard InChI Key: QTPICRJZYJHXSH-UHFFFAOYSA-N

Molfile:

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M  END

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

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

Calculated Properties

Molecular Weight: 521.65	Molecular Weight (Monoisotopic): 521.1998	AlogP: 5.38	#Rotatable Bonds: 6
Polar Surface Area: 80.99	Molecular Species: NEUTRAL	HBA: 9	HBD: 1
#RO5 Violations: 2	HBA (Lipinski): 8	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 2
CX Acidic pKa: ┄	CX Basic pKa: 6.64	CX LogP: 4.63	CX LogD: 4.56
Aromatic Rings: 6	Heavy Atoms: 38	QED Weighted: 0.32	Np Likeness Score: -1.70

References

1. Glatthar R, Stojanovic A, Troxler T, Mattes H, Möbitz H, Beerli R, Blanz J, Gassmann E, Drückes P, Fendrich G, Gutmann S, Martiny-Baron G, Spence F, Hornfeld J, Peel JE, Sparrer H.. (2016) Discovery of Imidazoquinolines as a Novel Class of Potent, Selective, and in Vivo Efficacious Cancer Osaka Thyroid (COT) Kinase Inhibitors., 59 (16): [PMID:27502541] [10.1021/acs.jmedchem.6b00598]
2. Gavrin, Lori Krim LK and 14 more authors. 2005-12-01 Inhibition of Tpl2 kinase and TNF-alpha production with 1,7-naphthyridine-3-carbonitriles: synthesis and structure-activity relationships. [PMID:16165349]
3. Hu, Yonghan Y and 13 more authors. 2006-12-01 Inhibition of Tpl2 kinase and TNFalpha production with quinoline-3-carbonitriles for the treatment of rheumatoid arthritis. [PMID:16973359]
4. Green, Neal N and 20 more authors. 2007-09-20 Inhibitors of tumor progression loci-2 (Tpl2) kinase and tumor necrosis factor alpha (TNF-alpha) production: selectivity and in vivo antiinflammatory activity of novel 8-substituted-4-anilino-6-aminoquinoline-3-carbonitriles. [PMID:17715908]
5. Hall, J Perry JP and 13 more authors. 2007-11-16 Pharmacologic inhibition of tpl2 blocks inflammatory responses in primary human monocytes, synoviocytes, and blood. [PMID:17848581]
6. Cusack, Kevin K and 19 more authors. 2009-03-15 Identification of a selective thieno[2,3-c]pyridine inhibitor of COT kinase and TNF-alpha production. [PMID:19217782]
7. Glatthar, Ralf and 15 more authors. 2016-08-25 Discovery of Imidazoquinolines as a Novel Class of Potent, Selective, and in Vivo Efficacious Cancer Osaka Thyroid (COT) Kinase Inhibitors. [PMID:27502541]

N-(1-morpholinopropan-2-yl)-6-(8-phenyl-1Himidazo[4,5-c][1,7]naphthyridin-1-yl)benzo[d]thiazol-2-amine

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source