(1,1-Dioxo-hexahydro-1lambda(6)-thiopyran-3-yl)-(2-methyl-pyridin-3-yl)-amine

ID: ALA4779122

PubChem CID: 79042679

Max Phase: Preclinical

Molecular Formula: C11H16N2O2S

Molecular Weight: 240.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ncccc1NC1CCCS(=O)(=O)C1

Standard InChI:  InChI=1S/C11H16N2O2S/c1-9-11(5-2-6-12-9)13-10-4-3-7-16(14,15)8-10/h2,5-6,10,13H,3-4,7-8H2,1H3

Standard InChI Key:  UTGFIRRMSACIPX-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
    6.2193   -9.5350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6358  -10.2515    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0480   -9.5325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5016  -13.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5004  -13.9737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2150  -14.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9313  -13.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9284  -13.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2132  -12.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7872  -12.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2108  -11.9091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9239  -11.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6396  -11.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3506  -11.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3523  -10.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9198  -10.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  4 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 16  1  0
 13 14  1  0
 14 15  1  0
 15  2  1  0
  2 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4779122

   N-(1,1-dioxothian-3-yl)-2-methylpyridin-3-amine

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: 240.33

Molecular Weight (Monoisotopic): 240.0932

AlogP: 1.38

#Rotatable Bonds: 2

Polar Surface Area: 59.06

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.30

CX LogP: -0.34

CX LogD: -0.37

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.85

Np Likeness Score: -1.62

References

1. Marchand JR,Lolli G,Caflisch A.  (2016)  Derivatives of 3-Amino-2-methylpyridine as BAZ2B Bromodomain Ligands: In Silico Discovery and in Crystallo Validation.,  59  (21.0): [PMID:27731638] [10.1021/acs.jmedchem.6b01258]

Source

Source(1):

• Scientific Literature