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Compounds
ALA2046801

N-[1-(1-(4-(imidazo[2,1-b]benzothiazol-2-yl)phenyl-1H-1,2,3-triazol-4-yl)-2-phenylethyl]-2-[3,5-bis(trifluoromethyl)phenyl]acetamide

ID: ALA2046801

Chembl Id: CHEMBL2046801

PubChem CID: 70688311

Max Phase: Preclinical

Molecular Formula: C35H24F6N6OS

Molecular Weight: 690.67

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NC(Cc1ccccc1)c1cn(-c2ccc(-c3cn4c(n3)sc3ccccc34)cc2)nn1

Standard InChI: InChI=1S/C35H24F6N6OS/c36-34(37,38)24-14-22(15-25(18-24)35(39,40)41)17-32(48)42-27(16-21-6-2-1-3-7-21)29-20-47(45-44-29)26-12-10-23(11-13-26)28-19-46-30-8-4-5-9-31(30)49-33(46)43-28/h1-15,18-20,27H,16-17H2,(H,42,48)

Standard InChI Key: MTAJQEWXJJHUJL-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA2046801
2-[3,5-bis(trifluoromethyl)phenyl]-N-[1-[1-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)triazol-4-yl]-2-phenylethyl]acetamide

Associated Targets(Human)

NCI-H1437 (152 Activities)

Explore this target

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

Associated Targets(non-human)

MET Hepatocyte growth factor receptor (19 Activities)

Discover Target: MET

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

MDCK (10148 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: 690.67	Molecular Weight (Monoisotopic): 690.1636	AlogP: 8.48	#Rotatable Bonds: 8
Polar Surface Area: 77.11	Molecular Species: NEUTRAL	HBA: 7	HBD: 1
#RO5 Violations: 2	HBA (Lipinski): 7	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 11.31	CX Basic pKa: 3.38	CX LogP: 8.50	CX LogD: 8.50
Aromatic Rings: 7	Heavy Atoms: 49	QED Weighted: 0.16	Np Likeness Score: -1.58

References

1. Colombo F, Tintori C, Furlan A, Borrelli S, Christodoulou MS, Dono R, Maina F, Botta M, Amat M, Bosch J, Passarella D.. (2012) 'Click' synthesis of a triazole-based inhibitor of Met functions in cancer cells., 22 (14): [PMID:22738633] [10.1016/j.bmcl.2012.05.078]

Source

Source(1):

Scientific Literature