5,6-Dimethoxy-4-methyl-1H-quinazolin-2-one

ID: ALA29798

Chembl Id: CHEMBL29798

Cas Number: 92210-43-0

PubChem CID: 58575

Max Phase: Unknown

Molecular Formula: C11H12N2O3

Molecular Weight: 220.23

Molecule Type: Small molecule

Names and Identifiers

Synonyms from Alternative Forms(6): Bemarinone hcl | Bemarinone hydrochloride | ORF 16600 | ORF-16600 | RWJ 16600 | RWJ-16600

Canonical SMILES:  COc1ccc2[nH]c(=O)nc(C)c2c1OC

Standard InChI:  InChI=1S/C11H12N2O3/c1-6-9-7(13-11(14)12-6)4-5-8(15-2)10(9)16-3/h4-5H,1-3H3,(H,12,13,14)

Standard InChI Key:  WVNXGAOAWSQPAL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA29798

   BEMARINONE

2. Alternative Forms:

   

   ALA29798

   BEMARINONE HYDROCHLORIDE

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: Yes

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 220.23

Molecular Weight (Monoisotopic): 220.0848

AlogP: 1.25

#Rotatable Bonds: 2

Polar Surface Area: 64.21

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.36

CX Basic pKa: ┄

CX LogP: 0.70

CX LogD: 0.70

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.83

Np Likeness Score: 0.00

References

1. Kanojia RM, Press JB, Lever OW, Williams L, McNally JJ, Tobia AJ, Falotico R, Moore JB..  (1988)  Cardiotonic agents. Synthesis and inotropic activity of a series of isoquinolin-3-ol derivatives.,  31  (7): [PMID:3385731] [10.1021/jm00402a020]

2. Bandurco VT, Schwender CF, Bell SC, Combs DW, Kanojia RM, Levine SD, Mulvey DM, Appollina MA, Reed MS, Malloy EA..  (1987)  Synthesis and cardiotonic activity of a series of substituted 4-alkyl-2(1H)-quinazolinones.,  30  (8): [PMID:3039135] [10.1021/jm00391a026]

3. Erhardt PW..  (1987)  In search of the digitalis replacement.,  30  (2): [PMID:3027335] [10.1021/jm00385a001]

Source

Source(1):

• Scientific Literature