Naphtho[1',2':4,5]imidazo[1,2-a]quinoline-12,13-dione

ID: ALA3765245

Chembl Id: CHEMBL3765245

PubChem CID: 127042966

Max Phase: Preclinical

Molecular Formula: C19H10N2O2

Molecular Weight: 298.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1C(=O)c2c(nc3ccc4ccccc4n23)-c2ccccc21

Standard InChI:  InChI=1S/C19H10N2O2/c22-18-13-7-3-2-6-12(13)16-17(19(18)23)21-14-8-4-1-5-11(14)9-10-15(21)20-16/h1-10H

Standard InChI Key:  BJPBQFSTOVAFAM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3765245

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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: 298.30

Molecular Weight (Monoisotopic): 298.0742

AlogP: 3.53

#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: 3.44

CX LogP: 3.03

CX LogD: 3.03

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.47

Np Likeness Score: -0.56

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