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

ID: ALA3763580

Chembl Id: CHEMBL3763580

PubChem CID: 19610873

Max Phase: Preclinical

Molecular Formula: C15H7BrN2O2

Molecular Weight: 327.14

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1C(=O)c2c(nc3ccc(Br)cn23)-c2ccccc21

Standard InChI:  InChI=1S/C15H7BrN2O2/c16-8-5-6-11-17-12-9-3-1-2-4-10(9)14(19)15(20)13(12)18(11)7-8/h1-7H

Standard InChI Key:  UQXHMDDSVSOYHR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3763580

   13-Bromo-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: 327.14

Molecular Weight (Monoisotopic): 325.9691

AlogP: 3.14

#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: 3.31

CX LogP: 2.78

CX LogD: 2.78

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.60

Np Likeness Score: -0.81

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