2-methyl-N-(1-(methylsulfonyl)propan-2-yl)pyridin-3-amine

ID: ALA4751827

PubChem CID: 79042453

Max Phase: Preclinical

Molecular Formula: C10H16N2O2S

Molecular Weight: 228.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ncccc1NC(C)CS(C)(=O)=O

Standard InChI:  InChI=1S/C10H16N2O2S/c1-8(7-15(3,13)14)12-10-5-4-6-11-9(10)2/h4-6,8,12H,7H2,1-3H3

Standard InChI Key:  HXYSCWJADZACTE-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 15 15  0  0  0  0  0  0  0  0999 V2000
    7.5693   -2.7941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7521   -2.7941    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1607   -3.5018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6417   -5.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406   -6.4821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3486   -6.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0583   -6.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0554   -5.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3468   -5.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9339   -5.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3444   -4.4365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0509   -4.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0484   -3.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7598   -4.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7525   -1.9807    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 14  1  0
 13  2  1  0
  2 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4751827

   2-methyl-N-(1-methylsulfonylpropan-2-yl)pyridin-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: 228.32

Molecular Weight (Monoisotopic): 228.0932

AlogP: 1.24

#Rotatable Bonds: 4

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: 6.32

CX LogP: -0.54

CX LogD: -0.58

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.84

Np Likeness Score: -1.23

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