6-methyl-2-(3-methyl-5-(o-tolylamino)-1H-pyrazol-1-yl)pyrimidin-4(1H)-one

ID: ALA5286804

Max Phase: Preclinical

Molecular Formula: C16H17N5O

Molecular Weight: 295.35

Names and Identifiers

Canonical SMILES:  Cc1cc(Nc2ccccc2C)n(-c2nc(=O)cc(C)[nH]2)n1

Standard InChI:  InChI=1S/C16H17N5O/c1-10-6-4-5-7-13(10)18-14-8-12(3)20-21(14)16-17-11(2)9-15(22)19-16/h4-9,18H,1-3H3,(H,17,19,22)

Standard InChI Key:  XOKVJPRXMFFLFX-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.3502    1.8952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0647    2.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7791    1.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7791    1.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0647    0.6577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3502    1.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3639    0.6578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4500   -0.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2564   -0.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6685    0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1169    0.9931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0647    3.1324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4932    0.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4932    0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1330   -0.7449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0803   -1.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5026   -2.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2890   -2.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5077   -3.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0890   -2.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8803   -1.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991   -1.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  1  6  2  0
  6  5  1  0
  7  6  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  7  1  0
  2 12  2  0
  4 13  1  0
 10 14  1  0
  8 15  1  0
 15 16  1  0
 17 16  2  0
 18 17  1  0
 19 18  2  0
 20 19  1  0
 21 20  2  0
 16 21  1  0
 17 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5286804

   ---

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: 295.35

Molecular Weight (Monoisotopic): 295.1433

AlogP: 2.62

#Rotatable Bonds: 3

Polar Surface Area: 75.60

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.04

CX Basic pKa: 3.39

CX LogP: 1.88

CX LogD: 1.87

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.78

Np Likeness Score: -2.24

References

1. Winter C, Siepe I, Wise A, Dorali A, Barrett AGM, Witschel M..  (2023)  Agrochemical Lessons for Infectious Disease Research: New Resistance Breaking Antifungal Hits against Candida auris.,  14  (2.0): [PMID:36793433] [10.1021/acsmedchemlett.2c00497]

Source

Source(1):

• Scientific Literature