9-Methylpyrimido[4,5-b]quinolin-2,4(1H,3H)-dione

ID: ALA2236691

Chembl Id: CHEMBL2236691

PubChem CID: 76333459

Max Phase: Preclinical

Molecular Formula: C12H9N3O2

Molecular Weight: 227.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc2cc3c(=O)[nH]c(=O)[nH]c3nc12

Standard InChI:  InChI=1S/C12H9N3O2/c1-6-3-2-4-7-5-8-10(13-9(6)7)14-12(17)15-11(8)16/h2-5H,1H3,(H2,13,14,15,16,17)

Standard InChI Key:  RUUIYZGSCPLPSQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2236691

   9-Methylpyrimido[4,5-b]quinoline-2,4(1h,3h)-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: 227.22

Molecular Weight (Monoisotopic): 227.0695

AlogP: 1.07

#Rotatable Bonds: ┄

Polar Surface Area: 78.61

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.32

CX Basic pKa: 2.06

CX LogP: 2.66

CX LogD: 2.66

Aromatic Rings: 3

Heavy Atoms: 17

QED Weighted: 0.56

Np Likeness Score: -0.84

References

1. Nadaraj V, Selvi ST, Mohan S, Thangadurai TD.  (2012)  Microwave-assisted synthesis and pharmacological studies of novel 5-deazaalloxazine derivatives,  21  (10): [10.1007/s00044-011-9811-1]

Source

Source(1):

• Scientific Literature