2-(6-(dimethylamino)-1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)ethyl 2-(1-(4-chlorobenzoyl)-6-methoxy-2-methyl-1H-indol-3-yl)acetate

ID: ALA5287667

Max Phase: Preclinical

Molecular Formula: C35H30ClN3O6

Molecular Weight: 624.09

Names and Identifiers

Canonical SMILES:  COc1ccc2c(CC(=O)OCCN3C(=O)c4cccc5c(N(C)C)ccc(c45)C3=O)c(C)n(C(=O)c3ccc(Cl)cc3)c2c1

Standard InChI:  InChI=1S/C35H30ClN3O6/c1-20-28(24-13-12-23(44-4)18-30(24)39(20)33(41)21-8-10-22(36)11-9-21)19-31(40)45-17-16-38-34(42)26-7-5-6-25-29(37(2)3)15-14-27(32(25)26)35(38)43/h5-15,18H,16-17,19H2,1-4H3

Standard InChI Key:  GLHXXWLDDHXRKS-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5287667

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 624.09

Molecular Weight (Monoisotopic): 623.1823

AlogP: 5.90

#Rotatable Bonds: 8

Polar Surface Area: 98.15

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 3.45

CX LogP: 5.52

CX LogD: 5.52

Aromatic Rings: 5

Heavy Atoms: 45

QED Weighted: 0.16

Np Likeness Score: -0.90

References

1. Tomczyk MD, Walczak KZ..  (2018)  l,8-Naphthalimide based DNA intercalators and anticancer agents. A systematic review from 2007 to 2017.,  159  [PMID:30312931] [10.1016/j.ejmech.2018.09.055]

Source

Source(1):

• Scientific Literature