5-amino-2,4-dimethylpyridinium

ID: ALA4860378

Cas Number: 1193-71-1

PubChem CID: 7060669

Product Number: A180015, Order Now?

Max Phase: Preclinical

Molecular Formula: C7H10N2

Molecular Weight: 122.17

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(C)c(N)cn1

Standard InChI:  InChI=1S/C7H10N2/c1-5-3-6(2)9-4-7(5)8/h3-4H,8H2,1-2H3

Standard InChI Key:  SHSQTJRJQHPJRQ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

  9  9  0  0  0  0  0  0  0  0999 V2000
    3.7544   -3.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7532   -4.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4613   -5.0173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1709   -4.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1681   -3.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4595   -3.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4570   -2.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8793   -5.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0466   -3.3803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  4  8  1  0
  1  9  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4860378

   5-Amino-2,4-dimethylpyridine

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: 122.17

Molecular Weight (Monoisotopic): 122.0844

AlogP: 1.28

#Rotatable Bonds: ┄

Polar Surface Area: 38.91

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.02

CX LogP: 0.57

CX LogD: 0.43

Aromatic Rings: 1

Heavy Atoms: 9

QED Weighted: 0.56

Np Likeness Score: -0.89

References

1. Kori S, Shibahashi Y, Ekimoto T, Nishiyama A, Yoshimi S, Yamaguchi K, Nagatoishi S, Ohta M, Tsumoto K, Nakanishi M, Defossez PA, Ikeguchi M, Arita K..  (2021)  Structure-based screening combined with computational and biochemical analyses identified the inhibitor targeting the binding of DNA Ligase 1 to UHRF1.,  52  [PMID:34801826] [10.1016/j.bmc.2021.116500]

Source

Source(1):

• Scientific Literature