5-propylquinolin-8-ol

ID: ALA3274781

PubChem CID: 6481992

Max Phase: Preclinical

Molecular Formula: C12H13NO

Molecular Weight: 187.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCc1ccc(O)c2ncccc12

Standard InChI:  InChI=1S/C12H13NO/c1-2-4-9-6-7-11(14)12-10(9)5-3-8-13-12/h3,5-8,14H,2,4H2,1H3

Standard InChI Key:  BOXNYHLDKROWND-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 14 15  0  0  0  0  0  0  0  0999 V2000
   25.2683  -12.6776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9800  -13.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9800  -13.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2683  -14.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5524  -13.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8366  -14.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1249  -13.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1249  -13.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8366  -12.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5524  -13.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8366  -11.8526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8355  -15.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1205  -15.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1195  -16.3892    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
 13 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3274781

   5-Propylquinolin-8-ol

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: 187.24

Molecular Weight (Monoisotopic): 187.0997

AlogP: 2.89

#Rotatable Bonds: 2

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: 9.56

CX Basic pKa: 5.14

CX LogP: 3.23

CX LogD: 3.22

Aromatic Rings: 2

Heavy Atoms: 14

QED Weighted: 0.78

Np Likeness Score: -0.17

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