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Compounds
ALA3402741

3-(diethylamino)propyl 3-((5-(3,4-dimethoxyphenyl)-2-oxo-2H-1,3,4-thiadiazin-3(6H)-yl)methyl)phenylcarbamate

ID: ALA3402741

Chembl Id: CHEMBL3402741

PubChem CID: 45258276

Max Phase: Preclinical

Molecular Formula: C26H34N4O5S

Molecular Weight: 514.65

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCN(CC)CCCOC(=O)Nc1cccc(CN2N=C(c3ccc(OC)c(OC)c3)CSC2=O)c1

Standard InChI: InChI=1S/C26H34N4O5S/c1-5-29(6-2)13-8-14-35-25(31)27-21-10-7-9-19(15-21)17-30-26(32)36-18-22(28-30)20-11-12-23(33-3)24(16-20)34-4/h7,9-12,15-16H,5-6,8,13-14,17-18H2,1-4H3,(H,27,31)

Standard InChI Key: WVYHFPSGWCCXMO-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA3402741
3-(Diethylamino)propyl (3-{[5-(3,4-Dimethoxyphenyl)-2-Oxo-2h-1,3,4-Thiadiazin-3(6h)-Yl]methyl}phenyl)carbamate

Associated Targets(Human)

MET Tclin Hepatocyte growth factor receptor (10718 Activities)

Discover Target: MET

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

PDE3A Tclin Phosphodiesterase 3 (1749 Activities)

Discover Target: PDE3A

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

PDE4A Tclin Phosphodiesterase 4 (3344 Activities)

Discover Target: PDE4A

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

Associated Targets(non-human)

Mus musculus (284745 Activities)

Explore this target

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: 514.65	Molecular Weight (Monoisotopic): 514.2250	AlogP: 5.06	#Rotatable Bonds: 12
Polar Surface Area: 92.70	Molecular Species: BASE	HBA: 8	HBD: 1
#RO5 Violations: 2	HBA (Lipinski): 9	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 13.01	CX Basic pKa: 10.00	CX LogP: 4.00	CX LogD: 1.45
Aromatic Rings: 2	Heavy Atoms: 36	QED Weighted: 0.40	Np Likeness Score: -1.32

References

1. Dorsch D, Schadt O, Stieber F, Meyring M, Grädler U, Bladt F, Friese-Hamim M, Knühl C, Pehl U, Blaukat A.. (2015) Identification and optimization of pyridazinones as potent and selective c-Met kinase inhibitors., 25 (7): [PMID:25736998] [10.1016/j.bmcl.2015.02.002]

Source

Source(1):

Scientific Literature