3-(methylamino)isonicotinic acid

ID: ALA5187819

Cas Number: 1461602-59-4

PubChem CID: 81750543

Product Number: I692799, Order Now?

Max Phase: Preclinical

Molecular Formula: C7H8N2O2

Molecular Weight: 152.15

Names and Identifiers

Canonical SMILES:  CNc1cnccc1C(=O)O

Standard InChI:  InChI=1S/C7H8N2O2/c1-8-6-4-9-3-2-5(6)7(10)11/h2-4,8H,1H3,(H,10,11)

Standard InChI Key:  JHSWDRAGEBOUER-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 11 11  0  0  0  0  0  0  0  0999 V2000
   -1.2054    1.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9198    1.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9198    0.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054   -0.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4909    0.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4909    1.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    2.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9199    2.6875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4909    2.6875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2235    1.4500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2235    2.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  5  6  2  0
  6  1  1  0
  3  4  2  0
  4  5  1  0
  1  7  1  0
  7  8  1  0
  7  9  2  0
  6 10  1  0
 10 11  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5187819

   3-(Methylamino)isonicotinic Acid

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 152.15

Molecular Weight (Monoisotopic): 152.0586

AlogP: 0.82

#Rotatable Bonds: 2

Polar Surface Area: 62.22

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.33

CX Basic pKa: 2.62

CX LogP: 0.35

CX LogD: -2.44

Aromatic Rings: 1

Heavy Atoms: 11

QED Weighted: 0.66

Np Likeness Score: -0.58

References

1. Wu Q, Young B, Wang Y, Davidoff AM, Rankovic Z, Yang J..  (2022)  Recent Advances with KDM4 Inhibitors and Potential Applications.,  65  (14.0): [PMID:35838529] [10.1021/acs.jmedchem.2c00680]

Source

Source(1):

• Scientific Literature