2-(2-(6-(dimethylamino)-1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)ethoxy)ethyl 2-(1-(4-chlorobenzoyl)-6-methoxy-2-methyl-2,7a-dihydro-1H-indol-3-yl)acetate

ID: ALA5265790

Max Phase: Preclinical

Molecular Formula: C37H36ClN3O7

Molecular Weight: 670.16

Names and Identifiers

Canonical SMILES:  COC1=CC2C(=C(CC(=O)OCCOCCN3C(=O)c4cccc5c(N(C)C)ccc(c45)C3=O)C(C)N2C(=O)c2ccc(Cl)cc2)C=C1

Standard InChI:  InChI=1S/C37H36ClN3O7/c1-22-30(26-13-12-25(46-4)20-32(26)41(22)35(43)23-8-10-24(38)11-9-23)21-33(42)48-19-18-47-17-16-40-36(44)28-7-5-6-27-31(39(2)3)15-14-29(34(27)28)37(40)45/h5-15,20,22,32H,16-19,21H2,1-4H3

Standard InChI Key:  VMBFZOGXOIJXSI-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5265790

   ---

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: 670.16

Molecular Weight (Monoisotopic): 669.2242

AlogP: 5.41

#Rotatable Bonds: 11

Polar Surface Area: 105.69

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 3.45

CX LogP: 3.99

CX LogD: 3.99

Aromatic Rings: 3

Heavy Atoms: 48

QED Weighted: 0.15

Np Likeness Score: -0.52

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