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2-Amino-6-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}-4-(3-thienyl)pyridine-3,5-dicarbonitrile

ID: ALA1172147

Chembl Id: CHEMBL1172147

PubChem CID: 46838967

Max Phase: Preclinical

Molecular Formula: C19H11ClN4OS2

Molecular Weight: 410.91

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: N#Cc1c(N)nc(SCC(=O)c2ccc(Cl)cc2)c(C#N)c1-c1ccsc1

Standard InChI: InChI=1S/C19H11ClN4OS2/c20-13-3-1-11(2-4-13)16(25)10-27-19-15(8-22)17(12-5-6-26-9-12)14(7-21)18(23)24-19/h1-6,9H,10H2,(H2,23,24)

Standard InChI Key: IGWMATWUOJUJRZ-UHFFFAOYSA-N

Parent:

ALA1172147
2-Amino-6-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}-4-(3-thienyl)pyridine-3,5-dicarbonitrile

RET Tclin Tyrosine-protein kinase receptor RET (6732 Activities)

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

ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)

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

ALK Tclin ALK tyrosine kinase receptor (7132 Activities)

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

TPC1 (21 Activities)

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

ARO (76 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: 410.91	Molecular Weight (Monoisotopic): 410.0063	AlogP: 4.76	#Rotatable Bonds: 5
Polar Surface Area: 103.56	Molecular Species: NEUTRAL	HBA: 7	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 5	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 13.63	CX Basic pKa: ┄	CX LogP: 4.41	CX LogD: 4.41
Aromatic Rings: 3	Heavy Atoms: 27	QED Weighted: 0.48	Np Likeness Score: -2.12

1. Brandt W, Mologni L, Preu L, Lemcke T, Gambacorti-Passerini C, Kunick C.. (2010) Inhibitors of the RET tyrosine kinase based on a 2-(alkylsulfanyl)-4-(3-thienyl)nicotinonitrile scaffold., 45 (7): [PMID:20409618] [10.1016/j.ejmech.2010.03.017]

Source(1):