ID: ALA422843

Max Phase: Preclinical

Molecular Formula: C20H18N2O3

Molecular Weight: 334.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)CCN1C(=O)c2c(O)ccc3cc4ccccc4c(c23)C1=O

Standard InChI:  InChI=1S/C20H18N2O3/c1-21(2)9-10-22-19(24)17-14-6-4-3-5-12(14)11-13-7-8-15(23)18(16(13)17)20(22)25/h3-8,11,23H,9-10H2,1-2H3

Standard InChI Key:  FWVFINSGMNAREF-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: 334.38

Molecular Weight (Monoisotopic): 334.1317

AlogP: 2.86

#Rotatable Bonds: 3

Polar Surface Area: 60.85

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.74

CX Basic pKa: 8.60

CX LogP: 2.33

CX LogD: 2.07

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.59

Np Likeness Score: -0.15

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