ID: ALA405158

Max Phase: Preclinical

Molecular Formula: C18H16N4O6

Molecular Weight: 384.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)OC1CCn2c1nc1c2C(=O)c2c(nc3n2CCC3OC(C)=O)C1=O

Standard InChI:  InChI=1S/C18H16N4O6/c1-7(23)27-9-3-5-21-13-11(19-17(9)21)15(25)12-14(16(13)26)22-6-4-10(18(22)20-12)28-8(2)24/h9-10H,3-6H2,1-2H3

Standard InChI Key:  YUJREGITCKITCF-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 384.35

Molecular Weight (Monoisotopic): 384.1070

AlogP: 0.87

#Rotatable Bonds: 2

Polar Surface Area: 122.38

Molecular Species: NEUTRAL

HBA: 10

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.11

CX LogP: -0.56

CX LogD: -0.56

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.60

Np Likeness Score: 0.57

References

1. Schulz WG, Skibo EB..  (2000)  Inhibitors of topoisomerase II based on the benzodiimidazole and dipyrroloimidazobenzimidazole ring systems: controlling DT-diaphorase reductive inactivation with steric bulk.,  43  (4): [PMID:10691689] [10.1021/jm990210q]

Source

Source(1):

• Scientific Literature