6-(4-chlorophenyl)-2-pentyl-1,2,4-triazin-3(2H)-one

ID: ALA5287641

Max Phase: Preclinical

Molecular Formula: C14H16ClN3O

Molecular Weight: 277.75

Names and Identifiers

Canonical SMILES:  CCCCCn1nc(-c2ccc(Cl)cc2)cnc1=O

Standard InChI:  InChI=1S/C14H16ClN3O/c1-2-3-4-9-18-14(19)16-10-13(17-18)11-5-7-12(15)8-6-11/h5-8,10H,2-4,9H2,1H3

Standard InChI Key:  GUXQINMYKZAMTP-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
   -2.4987    1.6486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7843    2.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0698    1.6486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0698    0.8235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7843    0.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4987    0.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7843   -0.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0701   -0.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0708   -1.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853   -2.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4968   -1.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5016   -0.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853   -2.8859    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7843    2.8859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3554    2.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3587    1.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0730    2.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7873    1.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016    2.0610    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  1  0
  5  4  2  0
  1  6  2  0
  6  5  1  0
  7  5  1  0
  8  7  2  0
  9  8  1  0
 10  9  2  0
 11 10  1  0
  7 12  1  0
 12 11  2  0
 10 13  1  0
  2 14  2  0
  3 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5287641

   ---

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: 277.75

Molecular Weight (Monoisotopic): 277.0982

AlogP: 3.15

#Rotatable Bonds: 5

Polar Surface Area: 47.78

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.89

CX LogD: 3.89

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.79

Np Likeness Score: -1.33

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