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

ID: ALA5269249

Chembl Id: CHEMBL5269249

Max Phase: Preclinical

Molecular Formula: C32H25FN6O2S

Molecular Weight: 576.66

Names and Identifiers

Canonical SMILES:  O=C1c2cccc3c(Sc4nc5ccccc5n4Cc4cccc(F)c4)ccc(c23)C(=O)N1CCCCn1cncn1

Standard InChI:  InChI=1S/C32H25FN6O2S/c33-22-8-5-7-21(17-22)18-39-27-12-2-1-11-26(27)36-32(39)42-28-14-13-25-29-23(28)9-6-10-24(29)30(40)38(31(25)41)16-4-3-15-37-20-34-19-35-37/h1-2,5-14,17,19-20H,3-4,15-16,18H2

Standard InChI Key:  NOLLRUZJVCEDLF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5269249

   ---

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: 576.66

Molecular Weight (Monoisotopic): 576.1744

AlogP: 6.20

#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: 6.28

CX LogD: 6.28

Aromatic Rings: 6

Heavy Atoms: 42

QED Weighted: 0.15

Np Likeness Score: -1.83

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