ID: ALA147668

Max Phase: Preclinical

Molecular Formula: C22H20N2O3

Molecular Weight: 360.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)c1cccc2cc3cccc4c3c(c12)C(=O)N(CCN(C)C)C4=O

Standard InChI:  InChI=1S/C22H20N2O3/c1-13(25)16-8-4-6-14-12-15-7-5-9-17-19(15)20(18(14)16)22(27)24(21(17)26)11-10-23(2)3/h4-9,12H,10-11H2,1-3H3

Standard InChI Key:  ZMOIOXCNUGUANF-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: 360.41

Molecular Weight (Monoisotopic): 360.1474

AlogP: 3.35

#Rotatable Bonds: 4

Polar Surface Area: 57.69

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.82

CX LogP: 2.47

CX LogD: 1.91

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.41

Np Likeness Score: -0.57

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]

Source

Source(1):

• Scientific Literature