ID: ALA343852

Max Phase: Preclinical

Molecular Formula: C24H28N4O2

Molecular Weight: 404.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)CCNc1ccc2cc3ccccc3c3c2c1C(=O)N(CCN(C)C)C3=O

Standard InChI:  InChI=1S/C24H28N4O2/c1-26(2)12-11-25-19-10-9-17-15-16-7-5-6-8-18(16)21-20(17)22(19)24(30)28(23(21)29)14-13-27(3)4/h5-10,15,25H,11-14H2,1-4H3

Standard InChI Key:  AAQXIJATYSGBKH-UHFFFAOYSA-N

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

Properties

Molecular Weight: 404.51

Molecular Weight (Monoisotopic): 404.2212

AlogP: 3.12

#Rotatable Bonds: 7

Polar Surface Area: 55.89

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.00

CX LogP: 3.06

CX LogD: 0.47

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.48

Np Likeness Score: -0.66

References

1. Sami SM, Dorr RT, Alberts DS, Sólyom AM, Remers WA..  (1996)  2-[2'-(Dimethylamino)ethyl]-1,2-dihydro- 3H-dibenz[de,h]isoquinoline-1,3-diones with substituents at positions 4, 8, 9, 10, and 11. Synthesis, antitumor activity, and quantitative structure-activity relationships.,  39  (25): [PMID:8960558] [10.1021/jm960623g]

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