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

ID: ALA5276832

Max Phase: Preclinical

Molecular Formula: C35H31ClN4O5

Molecular Weight: 623.11

Names and Identifiers

Canonical SMILES:  COc1ccc2c(CC(=O)NCCN3C(=O)c4cccc5c(N(C)C)ccc(c45)C3=O)c(C)n(C(=O)c3ccc(Cl)cc3)c2c1

Standard InChI:  InChI=1S/C35H31ClN4O5/c1-20-28(24-13-12-23(45-4)18-30(24)40(20)33(42)21-8-10-22(36)11-9-21)19-31(41)37-16-17-39-34(43)26-7-5-6-25-29(38(2)3)15-14-27(32(25)26)35(39)44/h5-15,18H,16-17,19H2,1-4H3,(H,37,41)

Standard InChI Key:  WERUWFBYMVJQJL-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5276832

   ---

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: 623.11

Molecular Weight (Monoisotopic): 622.1983

AlogP: 5.47

#Rotatable Bonds: 8

Polar Surface Area: 100.95

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 3.46

CX LogP: 4.79

CX LogD: 4.79

Aromatic Rings: 5

Heavy Atoms: 45

QED Weighted: 0.23

Np Likeness Score: -1.11

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