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Compounds
ALA177706

N-[2-(2-Dimethylamino-ethyl)-1,3-dioxo-2,3-dihydro-1H-dibenzo[de,h]isoquinolin-4-yl]-acetamide

ID: ALA177706

Chembl Id: CHEMBL177706

PubChem CID: 10474593

Max Phase: Preclinical

Molecular Formula: C22H21N3O3

Molecular Weight: 375.43

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(=O)Nc1ccc2cc3ccccc3c3c2c1C(=O)N(CCN(C)C)C3=O

Standard InChI: InChI=1S/C22H21N3O3/c1-13(26)23-17-9-8-15-12-14-6-4-5-7-16(14)19-18(15)20(17)22(28)25(21(19)27)11-10-24(2)3/h4-9,12H,10-11H2,1-3H3,(H,23,26)

Standard InChI Key: KOQSMQNILABUNL-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA177706
N-[15-[2-(dimethylamino)ethyl]-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-12-yl]acetamide

Associated Targets(Human)

UACC-375 (113 Activities)

Explore this target

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

OVCAR-3 (48710 Activities)

Explore this target

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

Associated Targets(non-human)

L1210 (27553 Activities)

Explore this target

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

Calculated Properties

Molecular Weight: 375.43	Molecular Weight (Monoisotopic): 375.1583	AlogP: 3.11	#Rotatable Bonds: 4
Polar Surface Area: 69.72	Molecular Species: BASE	HBA: 4	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 6	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 13.05	CX Basic pKa: 8.52	CX LogP: 2.80	CX LogD: 1.65
Aromatic Rings: 3	Heavy Atoms: 28	QED Weighted: 0.56	Np Likeness Score: -0.73

References

1. 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]
2. Sharma MC, Sharma S, Sharma P, Kumar A. (2013) Comparative QSAR and pharmacophore modeling of substituted 2-[2-(dimethylamino) ethyl]-1, 2-dihydro-3H-dibenz[de,h]isoquinoline-1,3-diones derivatives as anti-tumor activity, 22 (12): [10.1007/s00044-013-0554-z]

Source

Source(1):

Scientific Literature