C10320170

ID: ALA4514711

PubChem CID: 77090796

Max Phase: Preclinical

Molecular Formula: C13H20N2O2S

Molecular Weight: 268.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CSCCC(O)C(=O)N(C)Cc1ccncc1C

Standard InChI:  InChI=1S/C13H20N2O2S/c1-10-8-14-6-4-11(10)9-15(2)13(17)12(16)5-7-18-3/h4,6,8,12,16H,5,7,9H2,1-3H3

Standard InChI Key:  QPWPQPPZGGTHOO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 18  0  0  0  0  0  0  0  0999 V2000
   -5.5998    0.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7342    1.4588    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8678    0.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0022    1.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1358    0.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1350   -0.0390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2702    1.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2710    2.4616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4038    0.9624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4030   -0.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4618    1.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3282    0.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3290   -0.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1954   -0.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0610   -0.0350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0602    0.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1938    1.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1930    2.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 12  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4514711

   2-hydroxy-N-methyl-N-[(3-methylpyridin-4-yl)methyl]-4-(methylthio)butanamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 268.38

Molecular Weight (Monoisotopic): 268.1245

AlogP: 1.46

#Rotatable Bonds: 6

Polar Surface Area: 53.43

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.14

CX Basic pKa: 5.54

CX LogP: 0.84

CX LogD: 0.83

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.85

Np Likeness Score: -1.18

References

1. Johannes Zuegg, Alysha Elliott, Maite Amado, Emma Cowie, Ali Hinton, Geraldine Kaeslin, Angela Kavanagh, Anne Kunert, Gabriell Lowe, Soumya Ramu, Janet Reid, Robin Trauer, Mathilde Desselle, Ruth Neale, Karl Hansford, Mark Blascovich, Matthew Cooper. CO-ADD screening of MMV (CH) - Small Polar Library,  [10.6019/CHEMBL4513160]

2. University of Dundee.  (2021)  University of Dundee, Small-Polar-MMV Screening Library,  [10.6019/CHEMBL3988442]

Source

Source(2):

• Gates Library compound collection
• CO-ADD antimicrobial screening data