7-amino-5-chloroquinolin-8-ol

ID: ALA5266336

Max Phase: Preclinical

Molecular Formula: C9H7ClN2O

Molecular Weight: 194.62

Names and Identifiers

Canonical SMILES:  Nc1cc(Cl)c2cccnc2c1O

Standard InChI:  InChI=1S/C9H7ClN2O/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H,11H2

Standard InChI Key:  MAHRZBYJYLDQAY-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 13 14  0  0  0  0  0  0  0  0999 V2000
   -1.0705    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3559    0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3558    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3558   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3542   -0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705   -0.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7852    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7852   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705   -0.8252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3559    1.6496    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7852   -0.8289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3542   -1.6496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  1  6  1  0
  6  5  2  0
  3  7  2  0
  8  7  1  0
  9  8  2  0
 10  9  1  0
  4 10  2  0
  2 11  1  0
  6 12  1  0
  5 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5266336

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 194.62

Molecular Weight (Monoisotopic): 194.0247

AlogP: 2.18

#Rotatable Bonds: ┄

Polar Surface Area: 59.14

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.73

CX Basic pKa: 6.06

CX LogP: 1.60

CX LogD: 1.50

Aromatic Rings: 2

Heavy Atoms: 13

QED Weighted: 0.50

Np Likeness Score: -0.84

References

1. Lee H, Youn I, Demissie R, Vaid TM, Che CT, Azar DT, Han KY..  (2023)  Identification of small molecule inhibitors against MMP-14 via High-Throughput screening.,  85  [PMID:37094433] [10.1016/j.bmc.2023.117289]

Source

Source(1):

• Scientific Literature