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6-Amino-2-(2-dimethylamino-ethyl)-dibenzo[de,h]isoquinoline-1,3-dione

ID: ALA41290

Chembl Id: CHEMBL41290

PubChem CID: 11724386

Max Phase: Preclinical

Molecular Formula: C20H19N3O2

Molecular Weight: 333.39

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CN(C)CCN1C(=O)c2ccc(N)c3cc4ccccc4c(c23)C1=O

Standard InChI: InChI=1S/C20H19N3O2/c1-22(2)9-10-23-19(24)14-7-8-16(21)15-11-12-5-3-4-6-13(12)18(17(14)15)20(23)25/h3-8,11H,9-10,21H2,1-2H3

Standard InChI Key: FQTOKODHDWOSTC-UHFFFAOYSA-N

Parent:

ALA41290
10-Amino-15-[2-(dimethylamino)ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione

UACC-375 (113 Activities)

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

OVCAR-3 (48710 Activities)

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

L1210 (27553 Activities)

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

Rattus norvegicus (775804 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: 333.39	Molecular Weight (Monoisotopic): 333.1477	AlogP: 2.73	#Rotatable Bonds: 3
Polar Surface Area: 66.64	Molecular Species: BASE	HBA: 4	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 5	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 8.52	CX LogP: 2.09	CX LogD: 0.94
Aromatic Rings: 3	Heavy Atoms: 25	QED Weighted: 0.45	Np Likeness Score: -0.57

1. Sami SM, Dorr RT, Sòlyom AM, Alberts DS, Iyengar BS, Remers WA.. (1996) 6- and 7-substituted 2-[2'-(dimethylamino)ethyl]-1,2-dihydro-3H-dibenz[de,h] isoquinoline-1,3-diones: synthesis, nucleophilic displacements, antitumor activity, and quantitative structure-activity relationships., 39 (8): [PMID:8648600] [10.1021/jm950742g]
2. Sami SM, Dorr RT, Sólyom AM, Alberts DS, Remers WA.. (1995) Amino-substituted 2-[2'-(dimethylamino)ethyl]-1,2-dihydro-3H- dibenz[de,h]isoquinoline-1,3-diones. Synthesis, antitumor activity, and quantitative structure--activity relationship., 38 (6): [PMID:7699715] [10.1021/jm00006a018]

Source(1):