ID: ALA147428

Max Phase: Preclinical

Molecular Formula: C26H22N2O2

Molecular Weight: 394.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)CCN1C(=O)c2cccc3cc4ccc(-c5ccccc5)cc4c(c23)C1=O

Standard InChI:  InChI=1S/C26H22N2O2/c1-27(2)13-14-28-25(29)21-10-6-9-20-15-19-12-11-18(17-7-4-3-5-8-17)16-22(19)24(23(20)21)26(28)30/h3-12,15-16H,13-14H2,1-2H3

Standard InChI Key:  XGWPTXVPIVRWBR-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: 394.47

Molecular Weight (Monoisotopic): 394.1681

AlogP: 4.82

#Rotatable Bonds: 4

Polar Surface Area: 40.62

Molecular Species: BASE

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.52

CX LogP: 4.56

CX LogD: 3.41

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.37

Np Likeness Score: -0.45

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