2,7-bis(4-(2-oxo-2H-chromen-3-yl)thiazol-2-yl)benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone

ID: ALA5290067

Max Phase: Preclinical

Molecular Formula: C38H16N4O8S2

Molecular Weight: 720.70

Names and Identifiers

Canonical SMILES:  O=C1c2ccc3c4c(ccc(c24)C(=O)N1c1nc(-c2cc4ccccc4oc2=O)cs1)C(=O)N(c1nc(-c2cc4ccccc4oc2=O)cs1)C3=O

Standard InChI:  InChI=1S/C38H16N4O8S2/c43-31-19-9-11-21-30-22(34(46)42(33(21)45)38-40-26(16-52-38)24-14-18-6-2-4-8-28(18)50-36(24)48)12-10-20(29(19)30)32(44)41(31)37-39-25(15-51-37)23-13-17-5-1-3-7-27(17)49-35(23)47/h1-16H

Standard InChI Key:  DHXIFJNKHDHSGU-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5290067

   ---

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: 720.70

Molecular Weight (Monoisotopic): 720.0410

AlogP: 6.90

#Rotatable Bonds: 4

Polar Surface Area: 160.96

Molecular Species: NEUTRAL

HBA: 12

HBD: ┄

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 3

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.58

CX LogD: 6.58

Aromatic Rings: 8

Heavy Atoms: 52

QED Weighted: 0.14

Np Likeness Score: -0.48

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