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3-[1-(4-Ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-meth-(Z)-ylidene]-1,3-dihydro-indol-2-one

ID: ALA420411

Chembl Id: CHEMBL420411

PubChem CID: 10587839

Max Phase: Preclinical

Molecular Formula: C17H18N2O

Molecular Weight: 266.34

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCc1c(C)[nH]c(/C=C2\C(=O)Nc3ccccc32)c1C

Standard InChI: InChI=1S/C17H18N2O/c1-4-12-10(2)16(18-11(12)3)9-14-13-7-5-6-8-15(13)19-17(14)20/h5-9,18H,4H2,1-3H3,(H,19,20)/b14-9-

Standard InChI Key: CCFZIYLSHQCVQI-ZROIWOOFSA-N

Parent:

ALA420411
(3Z)-3-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one

PDGFRB Tclin Platelet-derived growth factor receptor beta (5195 Activities)

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

EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)

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

ERBB2 Tclin Receptor protein-tyrosine kinase erbB-2 (7851 Activities)

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

IGF1R Tclin Insulin-like growth factor I receptor (8605 Activities)

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

Flt1 Vascular endothelial growth factor receptor 1 (61 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: 266.34	Molecular Weight (Monoisotopic): 266.1419	AlogP: 3.69	#Rotatable Bonds: 2
Polar Surface Area: 44.89	Molecular Species: NEUTRAL	HBA: 1	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 3	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 11.29	CX Basic pKa: ┄	CX LogP: 3.94	CX LogD: 3.94
Aromatic Rings: 2	Heavy Atoms: 20	QED Weighted: 0.80	Np Likeness Score: -0.19

1. Sun L, Tran N, Tang F, App H, Hirth P, McMahon G, Tang C.. (1998) Synthesis and biological evaluations of 3-substituted indolin-2-ones: a novel class of tyrosine kinase inhibitors that exhibit selectivity toward particular receptor tyrosine kinases., 41 (14): [PMID:9651163] [10.1021/jm980123i]

Source(1):