5,6-Dihydro-5,6-dioxo-10-methyl-naphtho[1',2':4,5]imidazo[1,2-a]pyridine

ID: ALA3764604

Chembl Id: CHEMBL3764604

PubChem CID: 19610842

Max Phase: Preclinical

Molecular Formula: C16H10N2O2

Molecular Weight: 262.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccn2c3c(nc2c1)-c1ccccc1C(=O)C3=O

Standard InChI:  InChI=1S/C16H10N2O2/c1-9-6-7-18-12(8-9)17-13-10-4-2-3-5-11(10)15(19)16(20)14(13)18/h2-8H,1H3

Standard InChI Key:  CHUOMRAEJMQDOJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3764604

   14-Methyl-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaene-8,9-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: 262.27

Molecular Weight (Monoisotopic): 262.0742

AlogP: 2.69

#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: 3.41

CX LogP: 2.52

CX LogD: 2.52

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.59

Np Likeness Score: -0.71

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