Representations

Canonical SMILES: CN(C)CCCN1CCc2c(sc3ncnc(Nc4ccc(N(C)C)c(NC(=O)c5ccco5)c4)c23)C1

Standard InChI: InChI=1S/C27H33N7O2S/c1-32(2)11-6-12-34-13-10-19-23(16-34)37-27-24(19)25(28-17-29-27)30-18-8-9-21(33(3)4)20(15-18)31-26(35)22-7-5-14-36-22/h5,7-9,14-15,17H,6,10-13,16H2,1-4H3,(H,31,35)(H,28,29,30)

Standard InChI Key: RBAUOYBHKSQNCH-UHFFFAOYSA-N

Associated Targets(Human)

Serine/threonine-protein kinase TNNI3K 615 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

Receptor protein-tyrosine kinase erbB-2 7851 Activities

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

Vascular endothelial growth factor receptor 1 6262 Activities

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

Vascular endothelial growth factor receptor 2 20924 Activities

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

Associated Targets(non-human)

H9c2 3506 Activities

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

Serine/threonine-protein kinase TNNI3K 2 Activities

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

Mitogen-activated protein kinase 1 and 3 (ERK2 and ERK1) 27 Activities

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

Mus musculus 284745 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: Unknown	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: 519.68	Molecular Weight (Monoisotopic): 519.2416	AlogP: 4.66	#Rotatable Bonds: 9
Polar Surface Area: 89.77	Molecular Species: BASE	HBA: 9	HBD: 2
#RO5 Violations: 1	HBA (Lipinski): 9	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 1
CX Acidic pKa:	CX Basic pKa: 9.40	CX LogP: 3.78	CX LogD: 1.79
Aromatic Rings: 4	Heavy Atoms: 37	QED Weighted: 0.33	Np Likeness Score: -2.21

References

1. Pang H,Wang N,Chai J,Wang X,Zhang Y,Bi Z,Wu W,He G. (2020) Discovery of novel TNNI3K inhibitor suppresses pyroptosis and apoptosis in murine myocardial infarction injury., 197 [PMID:32344181] [10.1016/j.ejmech.2020.112314]

Source

Source(1):

Scientific Literature