2-(4-(1H-1,2,4-triazol-1-yl)butyl)-6-((1-(2,4-difluorobenzyl)-1H-benzo[d]imidazol-2-yl)thio)-1H-benzo[de]isoquinoline-1,3(2H)-dione

ID: ALA5274979

Chembl Id: CHEMBL5274979

Max Phase: Preclinical

Molecular Formula: C32H24F2N6O2S

Molecular Weight: 594.65

Names and Identifiers

Canonical SMILES:  O=C1c2cccc3c(Sc4nc5ccccc5n4Cc4ccc(F)cc4F)ccc(c23)C(=O)N1CCCCn1cncn1

Standard InChI:  InChI=1S/C32H24F2N6O2S/c33-21-11-10-20(25(34)16-21)17-40-27-9-2-1-8-26(27)37-32(40)43-28-13-12-24-29-22(28)6-5-7-23(29)30(41)39(31(24)42)15-4-3-14-38-19-35-18-36-38/h1-2,5-13,16,18-19H,3-4,14-15,17H2

Standard InChI Key:  HJQZSOPBKGPQKV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5274979

   ---

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: 594.65

Molecular Weight (Monoisotopic): 594.1650

AlogP: 6.34

#Rotatable Bonds: 9

Polar Surface Area: 85.91

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 3.52

CX LogP: 6.42

CX LogD: 6.42

Aromatic Rings: 6

Heavy Atoms: 43

QED Weighted: 0.14

Np Likeness Score: -1.84

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