ID: ALA356939

Max Phase: Preclinical

Molecular Formula: C25H27N3O3

Molecular Weight: 417.51

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C25H27N3O3/c1-25(2,3)24(31)26-17-10-9-15-13-16-7-6-8-18-20(16)21(19(15)14-17)23(30)28(22(18)29)12-11-27(4)5/h6-10,13-14H,11-12H2,1-5H3,(H,26,31)

Standard InChI Key:  DDPVQBZDHSMXPC-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: 417.51

Molecular Weight (Monoisotopic): 417.2052

AlogP: 4.14

#Rotatable Bonds: 4

Polar Surface Area: 69.72

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.73

CX Basic pKa: 8.52

CX LogP: 3.95

CX LogD: 2.80

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.51

Np Likeness Score: -0.93

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. Sami SM, Dorr RT, Sólyom AM, Alberts DS, Remers WA..  (1995)  Amino-substituted 2-[2'-(dimethylamino)ethyl]-1,2-dihydro-3H- dibenz[de,h]isoquinoline-1,3-diones. Synthesis, antitumor activity, and quantitative structure--activity relationship.,  38  (6): [PMID:7699715] [10.1021/jm00006a018]

Source

Source(1):

• Scientific Literature