Representations

Canonical SMILES: COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CCN(C)CC5)cn4)sc23)c(Cl)cc1Cl

Standard InChI: InChI=1S/C26H24Cl2N6OS/c1-33-5-7-34(8-6-33)15-16-3-4-20(30-13-16)24-11-22-26(36-24)25(17(12-29)14-31-22)32-21-10-23(35-2)19(28)9-18(21)27/h3-4,9-11,13-14H,5-8,15H2,1-2H3,(H,31,32)

Standard InChI Key: IBRPSHUYWHRYQA-UHFFFAOYSA-N

Associated Targets(Human)

Tyrosine-protein kinase SRC 10310 Activities

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

Serine/threonine-protein kinase RAF and Dual specificity mitogen-activated protein kinase kinase 1 (Raf/MEK) 160 Activities

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

Epidermal growth factor receptor erbB1 33727 Activities

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

Cyclin-dependent kinase 4 2749 Activities

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

Inhibitor of NF-kappa-B kinase (IKK) 78 Activities

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

Serine/threonine-protein kinase AKT 245 Activities

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

3-phosphoinositide dependent protein kinase-1 3758 Activities

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

Tyrosine-protein kinase ABL 162 Activities

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

Properties

Molecular Weight: 539.49	Molecular Weight (Monoisotopic): 538.1109	AlogP: 6.04	#Rotatable Bonds: 6
Polar Surface Area: 77.31	Molecular Species: NEUTRAL	HBA: 8	HBD: 1
#RO5 Violations: 2	HBA (Lipinski): 7	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 13.72	CX Basic pKa: 7.71	CX LogP: 4.96	CX LogD: 4.48
Aromatic Rings: 4	Heavy Atoms: 36	QED Weighted: 0.32	Np Likeness Score: -1.65

References

1. Boschelli DH, Wu B, Barrios Sosa AC, Chen JJ, Golas JM, Boschelli F.. (2005) Inhibition of Src kinase activity by 7-[(2,4-dichloro-5-methoxyphenyl)amino]-2-heteroaryl-thieno[3,2-b]pyridine-6-carbonitriles., 15 (21): [PMID:16125383] [10.1016/j.bmcl.2005.07.061]

Source

Source(1):

Scientific Literature