6-cyclohexyl-4-hydroxypyridazin-3(2H)-one

ID: ALA2338792

PubChem CID: 71655535

Max Phase: Preclinical

Molecular Formula: C10H14N2O2

Molecular Weight: 194.23

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1[nH]nc(C2CCCCC2)cc1O

Standard InChI:  InChI=1S/C10H14N2O2/c13-9-6-8(11-12-10(9)14)7-4-2-1-3-5-7/h6-7H,1-5H2,(H,11,13)(H,12,14)

Standard InChI Key:  VVTXBSWKKUAAHP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.9716  -11.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9716  -12.2620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6810  -12.6665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3904  -12.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3904  -11.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6810  -11.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0975  -12.6716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993  -11.0300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2586  -11.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2547  -10.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5457   -9.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8327  -10.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8331  -11.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5466  -11.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  4  7  2  0
  5  8  1  0
  1  9  1  0
  9 10  1  0
  9 14  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2338792

   6-Cyclohexyl-1,2-dihydropyridazine-3,4-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: 194.23

Molecular Weight (Monoisotopic): 194.1055

AlogP: 1.52

#Rotatable Bonds: 1

Polar Surface Area: 65.98

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.17

CX Basic pKa: ┄

CX LogP: 1.57

CX LogD: 1.50

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.71

Np Likeness Score: -0.56

References

1. Hondo T, Warizaya M, Niimi T, Namatame I, Yamaguchi T, Nakanishi K, Hamajima T, Harada K, Sakashita H, Matsumoto Y, Orita M, Takeuchi M..  (2013)  4-Hydroxypyridazin-3(2H)-one derivatives as novel D-amino acid oxidase inhibitors.,  56  (9): [PMID:23566269] [10.1021/jm400095b]

Source

Source(1):

• Scientific Literature