Naphtho[1',2':4,5]imidazo[1,2-a]pyrimidine-5,6-dione

ID: ALA3763954

Chembl Id: CHEMBL3763954

Cas Number: 109505-90-0

PubChem CID: 15760733

Max Phase: Preclinical

Molecular Formula: C14H7N3O2

Molecular Weight: 249.23

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1C(=O)c2c(nc3ncccn23)-c2ccccc21

Standard InChI:  InChI=1S/C14H7N3O2/c18-12-9-5-2-1-4-8(9)10-11(13(12)19)17-7-3-6-15-14(17)16-10/h1-7H

Standard InChI Key:  GKTWMKZOHJRQNH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3763954

   Naphtho[1',2':4,5]imidazo[1,2-a]pyrimidine-5,6-dione

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

Calculated Properties

Molecular Weight: 249.23

Molecular Weight (Monoisotopic): 249.0538

AlogP: 1.78

#Rotatable Bonds: ┄

Polar Surface Area: 64.33

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.38

CX LogP: 1.06

CX LogD: 1.06

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.57

Np Likeness Score: -0.85

References

1. Šarlauskas J, Pečiukaitytė-Alksnė M, Misevičienė L, Marozienė A, Polmickaitė E, Staniulytė Z, Čėnas N, Anusevičius Ž..  (2016)  Naphtho[1',2':4,5]imidazo[1,2-a]pyridine-5,6-diones: Synthesis, enzymatic reduction and cytotoxic activity.,  26  (2): [PMID:26681508] [10.1016/j.bmcl.2015.11.084]

Source

Source(1):

• Scientific Literature