SID14727495

ID: ALA1563064

Cas Number: 113226-20-3

PubChem CID: 3450912

Max Phase: Preclinical

Molecular Formula: C10H8ClNO

Molecular Weight: 193.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc2c(Cl)cc(O)nc12

Standard InChI:  InChI=1S/C10H8ClNO/c1-6-3-2-4-7-8(11)5-9(13)12-10(6)7/h2-5H,1H3,(H,12,13)

Standard InChI Key:  LIKQTOQMZQQNTH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 13 14  0  0  0  0  0  0  0  0999 V2000
   -0.3970    1.7706    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8260   -0.7044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3970   -0.7044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3174   -0.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3174    0.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3970    0.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0319   -0.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1115   -0.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1115    0.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0319    0.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7464   -0.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7464    0.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0319   -1.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0
  2  8  1  0
  3  4  2  0
  3  8  1  0
  4  5  1  0
  4  7  1  0
  5  6  2  0
  5 10  1  0
  6  9  1  0
  7 11  2  0
  7 13  1  0
  8  9  2  0
 10 12  2  0
 11 12  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1563064

   4-Chloro-8-methylquinolin-2-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: 193.63

Molecular Weight (Monoisotopic): 193.0294

AlogP: 2.90

#Rotatable Bonds: ┄

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: 11.04

CX Basic pKa: 0.82

CX LogP: 3.54

CX LogD: 3.54

Aromatic Rings: 2

Heavy Atoms: 13

QED Weighted: 0.70

Np Likeness Score: -1.34

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays