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

ID: ALA4746195

Chembl Id: CHEMBL4746195

PubChem CID: 137370669

Max Phase: Preclinical

Molecular Formula: C25H22F2N6O3

Molecular Weight: 492.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2cc3cnn([C@H](C)[C@](O)(Cn4cncn4)c4ccc(F)cc4F)c(=O)n3c2)cc1

Standard InChI:  InChI=1S/C25H22F2N6O3/c1-16(25(35,13-31-15-28-14-30-31)22-8-5-19(26)10-23(22)27)33-24(34)32-12-18(9-20(32)11-29-33)17-3-6-21(36-2)7-4-17/h3-12,14-16,35H,13H2,1-2H3/t16-,25-/m1/s1

Standard InChI Key:  SQVRHWIZZFOWBI-PUAOIOHZSA-N

Alternative Forms

1. Parent:

   

   ALA4746195

   ---

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: 492.49

Molecular Weight (Monoisotopic): 492.1721

AlogP: 3.19

#Rotatable Bonds: 7

Polar Surface Area: 99.47

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.54

CX Basic pKa: 2.26

CX LogP: 3.46

CX LogD: 3.46

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.37

Np Likeness Score: -1.00

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