5,6-Dihydro-5,6-dioxo-9-methoxy-naphtho[1',2':4,5]imidazo[1,2-a]pyridine

ID: ALA3765755

Chembl Id: CHEMBL3765755

PubChem CID: 127042931

Max Phase: Preclinical

Molecular Formula: C16H10N2O3

Molecular Weight: 278.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc2nc3c(n2c1)C(=O)C(=O)c1ccccc1-3

Standard InChI:  InChI=1S/C16H10N2O3/c1-21-9-6-7-12-17-13-10-4-2-3-5-11(10)15(19)16(20)14(13)18(12)8-9/h2-8H,1H3

Standard InChI Key:  YPGSDBSFQPHKMV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3765755

   ---

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: 278.27

Molecular Weight (Monoisotopic): 278.0691

AlogP: 2.39

#Rotatable Bonds: 1

Polar Surface Area: 60.67

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.78

CX LogP: 1.85

CX LogD: 1.85

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.64

Np Likeness Score: -0.51

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