2-(1-benzofuran-2-yl)-10-thia-5,7,12-triazatetracyclo[11.7.0.0^{3,11}.0^{4,9}]icosa-1(13),2,4(9),5,7,11-hexaen-8-amine

Names and Identifiers

Canonical SMILES: Nc1ncnc2c1sc1nc3c(c(-c4cc5ccccc5o4)c12)CCCCCCC3

Standard InChI: InChI=1S/C24H22N4OS/c25-23-22-21(26-13-27-23)20-19(18-12-14-8-6-7-11-17(14)29-18)15-9-4-2-1-3-5-10-16(15)28-24(20)30-22/h6-8,11-13H,1-5,9-10H2,(H2,25,26,27)

Standard InChI Key: XZCDGNIZPITSGQ-UHFFFAOYSA-N

Molfile:

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M  END

Alternative Forms

Parent:

ALA1091783
2-(1-Benzofuran-2-yl)-10-thia-5,7,12-triazatetracyclo[11.7.0.03,11.04,9]icosa-1(13),2,4(9),5,7,11-hexaen-8-amine

Associated Targets(Human)

EEF2K Tchem Serine/threonine-protein kinase EEF2K (1246 Activities)

Discover Target: EEF2K

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

Biocomponents

Calculated Properties

Molecular Weight: 414.53	Molecular Weight (Monoisotopic): 414.1514	AlogP: 6.28	#Rotatable Bonds: 1
Polar Surface Area: 77.83	Molecular Species: NEUTRAL	HBA: 6	HBD: 1
#RO5 Violations: 1	HBA (Lipinski): 5	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 1
CX Acidic pKa: ┄	CX Basic pKa: 2.64	CX LogP: 5.71	CX LogD: 5.71
Aromatic Rings: 5	Heavy Atoms: 30	QED Weighted: 0.35	Np Likeness Score: -0.80

References

1. Lockman JW, Reeder MD, Suzuki K, Ostanin K, Hoff R, Bhoite L, Austin H, Baichwal V, Adam Willardsen J.. (2010) Inhibition of eEF2-K by thieno[2,3-b]pyridine analogues., 20 (7): [PMID:20189382] [10.1016/j.bmcl.2010.02.005]

Source

Source(1):

Scientific Literature