2-Methylquinoline-8-thiol

ID: ALA4083010

Cas Number: 10222-10-3

PubChem CID: 11298263

Max Phase: Preclinical

Molecular Formula: C10H9NS

Molecular Weight: 175.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc2cccc(S)c2n1

Standard InChI:  InChI=1S/C10H9NS/c1-7-5-6-8-3-2-4-9(12)10(8)11-7/h2-6,12H,1H3

Standard InChI Key:  DUIAZPVQMPQZSK-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 12 13  0  0  0  0  0  0  0  0999 V2000
   10.0277  -16.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0266  -17.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7346  -17.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7329  -15.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4415  -16.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4422  -17.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1508  -17.4218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8590  -17.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8543  -16.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1452  -15.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7365  -18.2450    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.5683  -17.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  3 11  1  0
  8 12  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4083010

   8-Quinolinethiol, 2-methyl-

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: 175.26

Molecular Weight (Monoisotopic): 175.0456

AlogP: 2.83

#Rotatable Bonds: ┄

Polar Surface Area: 12.89

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.38

CX Basic pKa: 4.29

CX LogP: 2.36

CX LogD: 1.43

Aromatic Rings: 2

Heavy Atoms: 12

QED Weighted: 0.61

Np Likeness Score: -1.41

References

1. Perez C, Li J, Parlati F, Rouffet M, Ma Y, Mackinnon AL, Chou TF, Deshaies RJ, Cohen SM..  (2017)  Discovery of an Inhibitor of the Proteasome Subunit Rpn11.,  60  (4): [PMID:28191850] [10.1021/acs.jmedchem.6b01379]

Source

Source(1):

• Scientific Literature