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2-Methyl-5,6-bis-phenylamino-isoindole-1,3-dione

ID: ALA8036

Chembl Id: CHEMBL8036

PubChem CID: 10246831

Max Phase: Preclinical

Molecular Formula: C21H17N3O2

Molecular Weight: 343.39

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CN1C(=O)c2cc(Nc3ccccc3)c(Nc3ccccc3)cc2C1=O

Standard InChI: InChI=1S/C21H17N3O2/c1-24-20(25)16-12-18(22-14-8-4-2-5-9-14)19(13-17(16)21(24)26)23-15-10-6-3-7-11-15/h2-13,22-23H,1H3

Standard InChI Key: TVXMUKJNBYIOBU-UHFFFAOYSA-N

EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)

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

PRKD3 Tchem Protein kinase C (PKC) (1010 Activities)

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

APP Tclin Amyloid-beta A4 protein (8510 Activities)

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

cAMP-dependent protein kinase alpha-catalytic subunit (26 Activities)

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

Pdgfrb Platelet-derived growth factor receptor (285 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: 343.39	Molecular Weight (Monoisotopic): 343.1321	AlogP: 4.40	#Rotatable Bonds: 4
Polar Surface Area: 61.44	Molecular Species: NEUTRAL	HBA: 4	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 5	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: 3.80	CX LogD: 3.80
Aromatic Rings: 3	Heavy Atoms: 26	QED Weighted: 0.69	Np Likeness Score: -0.54

1. Trinks U, Buchdunger E, Furet P, Kump W, Mett H, Meyer T, Müller M, Regenass U, Rihs G, Lydon N.. (1994) Dianilinophthalimides: potent and selective, ATP-competitive inhibitors of the EGF-receptor protein tyrosine kinase., 37 (7): [PMID:8151612] [10.1021/jm00033a019]
2. Duan XH, Qiao JP, Yang Y, Cui MC, Zhou JN, Liu BL.. (2010) Novel anilinophthalimide derivatives as potential probes for beta-amyloid plaque in the brain., 18 (3): [PMID:20036557] [10.1016/j.bmc.2009.12.023]

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