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

ID: ALA4757034

Chembl Id: CHEMBL4757034

PubChem CID: 126558477

Max Phase: Preclinical

Molecular Formula: C18H16F2N6O2

Molecular Weight: 386.36

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@@H](n1ncc2cccn2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F

Standard InChI:  InChI=1S/C18H16F2N6O2/c1-12(26-17(27)25-6-2-3-14(25)8-22-26)18(28,9-24-11-21-10-23-24)15-5-4-13(19)7-16(15)20/h2-8,10-12,28H,9H2,1H3/t12-,18-/m1/s1

Standard InChI Key:  PZQSLNDWQJEZFK-KZULUSFZSA-N

Alternative Forms

1. Parent:

   

   ALA4757034

   ---

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: 386.36

Molecular Weight (Monoisotopic): 386.1303

AlogP: 1.51

#Rotatable Bonds: 5

Polar Surface Area: 90.24

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.54

CX Basic pKa: 2.26

CX LogP: 1.97

CX LogD: 1.97

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.56

Np Likeness Score: -1.49

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