5-ethylquinolin-8-ol

ID: ALA3274780

Cas Number: 39892-35-8

PubChem CID: 6481991

Max Phase: Preclinical

Molecular Formula: C11H11NO

Molecular Weight: 173.21

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1ccc(O)c2ncccc12

Standard InChI:  InChI=1S/C11H11NO/c1-2-8-5-6-10(13)11-9(8)4-3-7-12-11/h3-7,13H,2H2,1H3

Standard InChI Key:  DLLAEYWNEZQGQD-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 13 14  0  0  0  0  0  0  0  0999 V2000
   18.7725  -13.8693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4842  -14.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4842  -15.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7725  -15.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0566  -15.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3407  -15.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6290  -15.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6290  -14.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3407  -13.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0566  -14.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3407  -13.0443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3397  -16.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6247  -16.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  1 10  1  0
  5 10  1  0
  9 11  1  0
  6 12  1  0
 12 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3274780

   8-Quinolinol, 5-ethyl-

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: 173.21

Molecular Weight (Monoisotopic): 173.0841

AlogP: 2.50

#Rotatable Bonds: 1

Polar Surface Area: 33.12

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.57

CX Basic pKa: 5.16

CX LogP: 2.79

CX LogD: 2.78

Aromatic Rings: 2

Heavy Atoms: 13

QED Weighted: 0.72

Np Likeness Score: -0.15

References

1. Borchardt RT, Thakker DR, Warner VD, Mirth DB, Sane JN..  (1976)  Catechol O-methyltransferase. 8. Structure-activity relationships for inhibtion by 8-hydroxyquinolines.,  19  (4): [PMID:817025] [10.1021/jm00226a025]

Source

Source(1):

• Scientific Literature