ID: ALA149293

Max Phase: Preclinical

Molecular Formula: C21H20N2O3

Molecular Weight: 348.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cccc2c3c4c(cccc4cc12)C(=O)N(CCN(C)C)C3=O

Standard InChI:  InChI=1S/C21H20N2O3/c1-22(2)10-11-23-20(24)15-8-4-6-13-12-16-14(7-5-9-17(16)26-3)19(18(13)15)21(23)25/h4-9,12H,10-11H2,1-3H3

Standard InChI Key:  ZGAMTNKJHPJCHP-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: 348.40

Molecular Weight (Monoisotopic): 348.1474

AlogP: 3.16

#Rotatable Bonds: 4

Polar Surface Area: 49.85

Molecular Species: BASE

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.52

CX LogP: 2.76

CX LogD: 1.61

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.54

Np Likeness Score: -0.39

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