2,6-dimethyl-3-(1H-pyrazol-3-yl)imidazo[1,2-a]pyridine

ID: ALA4782173

Cas Number: 372198-37-3

PubChem CID: 4168150

Max Phase: Preclinical

Molecular Formula: C12H12N4

Molecular Weight: 212.26

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc2nc(C)c(-c3cc[nH]n3)n2c1

Standard InChI:  InChI=1S/C12H12N4/c1-8-3-4-11-14-9(2)12(16(11)7-8)10-5-6-13-15-10/h3-7H,1-2H3,(H,13,15)

Standard InChI Key:  FLABUTFVIDAMFH-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 16 18  0  0  0  0  0  0  0  0999 V2000
    3.7434  -11.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7434  -12.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487  -12.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1540  -12.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487  -10.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1571  -11.2268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7653  -10.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4328   -9.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6191  -10.0173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5669  -10.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8991  -11.5925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7118  -11.5074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8820  -10.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1744  -10.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8416   -9.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487  -13.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  5  1  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  2  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 10  1  0
  7 10  1  0
  8 15  1  0
  3 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4782173

   2,6-dimethyl-3-(1H-pyrazol-5-yl)imidazo[1,2-a]pyridine

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: 212.26

Molecular Weight (Monoisotopic): 212.1062

AlogP: 2.34

#Rotatable Bonds: 1

Polar Surface Area: 45.98

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.34

CX LogP: 1.66

CX LogD: 1.66

Aromatic Rings: 3

Heavy Atoms: 16

QED Weighted: 0.67

Np Likeness Score: -2.26

References

1. Lerner C,Jakob-Roetne R,Buettelmann B,Ehler A,Rudolph M,Rodríguez Sarmiento RM.  (2016)  Design of Potent and Druglike Nonphenolic Inhibitors for Catechol O-Methyltransferase Derived from a Fragment Screening Approach Targeting the S-Adenosyl-l-methionine Pocket.,  59  (22): [PMID:27685665] [10.1021/acs.jmedchem.6b00927]

Source

Source(1):

• Scientific Literature