3-[(1R,2R)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1,2,4-triazol-1-yl)propyl]-7-(4-nitrophenyl)-3H-pyrrolo[1,2-d][1,2,4]triazin-4-one

ID: ALA4749788

Chembl Id: CHEMBL4749788

PubChem CID: 126558903

Max Phase: Preclinical

Molecular Formula: C24H19F2N7O4

Molecular Weight: 507.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@@H](n1ncc2cc(-c3ccc([N+](=O)[O-])cc3)cn2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F

Standard InChI:  InChI=1S/C24H19F2N7O4/c1-15(24(35,12-30-14-27-13-29-30)21-7-4-18(25)9-22(21)26)32-23(34)31-11-17(8-20(31)10-28-32)16-2-5-19(6-3-16)33(36)37/h2-11,13-15,35H,12H2,1H3/t15-,24-/m1/s1

Standard InChI Key:  KDCHZKMBECQIHU-OYLFLEFRSA-N

Alternative Forms

1. Parent:

   

   ALA4749788

   ---

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: 507.46

Molecular Weight (Monoisotopic): 507.1467

AlogP: 3.09

#Rotatable Bonds: 7

Polar Surface Area: 133.38

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.54

CX Basic pKa: 2.26

CX LogP: 3.56

CX LogD: 3.56

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.26

Np Likeness Score: -1.24

References

1. Montoir D,Guillon R,Gazzola S,Ourliac-Garnier I,Soklou KE,Tonnerre A,Picot C,Planchat A,Pagniez F,Le Pape P,Logé C.  (2020)  New azole antifungals with a fused triazinone scaffold.,  189  [PMID:32000050] [10.1016/j.ejmech.2020.112082]

Source

Source(1):

• Scientific Literature