5,6-Dihydro-5,6-dioxo-naphtho[1',2':4,5]-imidazo[1,2-a]pyridine

ID: ALA3764308

Chembl Id: CHEMBL3764308

Cas Number: 97339-24-7

PubChem CID: 253684

Max Phase: Preclinical

Molecular Formula: C15H8N2O2

Molecular Weight: 248.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1C(=O)c2c(nc3ccccn23)-c2ccccc21

Standard InChI:  InChI=1S/C15H8N2O2/c18-14-10-6-2-1-5-9(10)12-13(15(14)19)17-8-4-3-7-11(17)16-12/h1-8H

Standard InChI Key:  IZHWBPIMZQNSMU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3764308

   Naphtho[1',2':4,5]imidazo[1,2-a]pyridine-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: 248.24

Molecular Weight (Monoisotopic): 248.0586

AlogP: 2.38

#Rotatable Bonds: ┄

Polar Surface Area: 51.44

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.38

CX LogP: 2.01

CX LogD: 2.01

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.57

Np Likeness Score: -0.88

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