5-Methyl-1H-[1,6]naphthyridin-2-one

ID: ALA2112000

PubChem CID: 10329832

Max Phase: Preclinical

Molecular Formula: C9H8N2O2

Molecular Weight: 176.17

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1c2ccc(=O)[nH]c2cc[n+]1[O-]

Standard InChI:  InChI=1S/C9H8N2O2/c1-6-7-2-3-9(12)10-8(7)4-5-11(6)13/h2-5H,1H3,(H,10,12)

Standard InChI Key:  AHRSWVMNWQOYPY-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 13 14  0  0  0  0  0  0  0  0999 V2000
    5.0359   -1.1687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7578   -2.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4683   -1.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0417   -1.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7464   -0.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4683   -1.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7578   -3.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0417   -3.6437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7464    0.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3312   -2.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3312   -3.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4683   -3.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0417   -4.4687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0
  3  6  2  0
  4  1  1  0
  5  1  1  0
  6  5  1  0
  7  2  2  0
  8 11  2  0
  9  5  2  0
 10  4  2  0
 11 10  1  0
 12  7  1  0
  3  2  1  0
  8  7  1  0
  8 13  1  0
M  CHG  2   8   1  13  -1
M  END

Alternative Forms

1. Parent:

   

   ALA2112000

   6-Hydroxy-5-methyl-1,6-naphthyridin-2-one

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: 176.17

Molecular Weight (Monoisotopic): 176.0586

AlogP: 0.47

#Rotatable Bonds: ┄

Polar Surface Area: 59.80

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.28

CX LogP: -0.70

CX LogD: -0.70

Aromatic Rings: 2

Heavy Atoms: 13

QED Weighted: 0.47

Np Likeness Score: 0.16

References

1. Singh B, Lesher GY, Pluncket KC, Pagani ED, Bode DC, Bentley RG, Connell MJ, Hamel LT, Silver PJ..  (1992)  Novel cAMP PDE III inhibitors: 1,6-naphthyridin-2(1H)-ones.,  35  (26): [PMID:1336055] [10.1021/jm00104a012]

Source

Source(1):

• Scientific Literature