SID24794420

ID: ALA1550800

PubChem CID: 972421

Max Phase: Preclinical

Molecular Formula: C13H11N3S2

Molecular Weight: 273.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(Nc2nc(-c3cccs3)cs2)nc1

Standard InChI:  InChI=1S/C13H11N3S2/c1-9-4-5-12(14-7-9)16-13-15-10(8-18-13)11-3-2-6-17-11/h2-8H,1H3,(H,14,15,16)

Standard InChI Key:  LBFZDXJHGLLUAA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
   -2.6581    0.0539    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9131   -2.5255    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5782   -0.7307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3482    0.7214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1989    2.1425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2456   -1.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8331    0.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2456   -2.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9131   -0.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6838    1.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5782   -2.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5043    1.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6581   -3.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8331   -3.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3549    2.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5344    2.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8398    2.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6905    3.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0
  1  9  1  0
  2  8  1  0
  2 13  1  0
  3  6  1  0
  3  7  2  0
  4  7  1  0
  4 10  1  0
  5 10  1  0
  5 16  2  0
  6  8  1  0
  6  9  2  0
  8 11  2  0
 10 12  2  0
 11 14  1  0
 12 17  1  0
 13 14  2  0
 15 16  1  0
 15 17  2  0
 15 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1550800

   5-methyl-N-[4-(2-thienyl)-1,3-thiazol-2-yl]-2-pyridinamine

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: 273.39

Molecular Weight (Monoisotopic): 273.0394

AlogP: 4.32

#Rotatable Bonds: 3

Polar Surface Area: 37.81

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.34

CX Basic pKa: 3.77

CX LogP: 4.46

CX LogD: 4.46

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.77

Np Likeness Score: -2.69

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3. Rose, Nathan R and 31 more authors.  2012-07-26  Plant growth regulator daminozide is a selective inhibitor of human KDM2/7 histone demethylases.  [PMID:22724510]

4. Rotili, Dante D and 18 more authors.  2014-01-09  Pan-histone demethylase inhibitors simultaneously targeting Jumonji C and lysine-specific demethylases display high anticancer activities.  [PMID:24325601]

5. England, Katherine S and 12 more authors.  2014-12-01  Optimisation of a triazolopyridine based histone demethylase inhibitor yields a potent and selective KDM2A (FBXL11) inhibitor.  [PMID:26682034]

6. Westaway, Susan M SM and 33 more authors.  2016-02-25  Cell Penetrant Inhibitors of the KDM4 and KDM5 Families of Histone Lysine Demethylases. 1. 3-Amino-4-pyridine Carboxylate Derivatives.  [PMID:26771107]

Source

Source(1):

• PubChem BioAssays