5,6-Dihydro-5,6-dioxo-3-nitro-naphtho[1',2':4,5]imidazo[1,2-a]pyridine

ID: ALA3763181

Chembl Id: CHEMBL3763181

Cas Number: 109497-35-0

PubChem CID: 19610829

Max Phase: Preclinical

Molecular Formula: C15H7N3O4

Molecular Weight: 293.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1C(=O)c2c(nc3ccccn23)-c2ccc([N+](=O)[O-])cc21

Standard InChI:  InChI=1S/C15H7N3O4/c19-14-10-7-8(18(21)22)4-5-9(10)12-13(15(14)20)17-6-2-1-3-11(17)16-12/h1-7H

Standard InChI Key:  SIQNPNRHNKQHFN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3763181

   3-Nitronaphtho[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: 293.24

Molecular Weight (Monoisotopic): 293.0437

AlogP: 2.29

#Rotatable Bonds: 1

Polar Surface Area: 94.58

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.37

CX LogP: 1.95

CX LogD: 1.95

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.39

Np Likeness Score: -1.28

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