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

ID: ALA4763109

Chembl Id: CHEMBL4763109

PubChem CID: 126558469

Max Phase: Preclinical

Molecular Formula: C24H20F2N6O2

Molecular Weight: 462.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@@H](n1ncc2cc(-c3ccccc3)cn2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F

Standard InChI:  InChI=1S/C24H20F2N6O2/c1-16(24(34,13-30-15-27-14-29-30)21-8-7-19(25)10-22(21)26)32-23(33)31-12-18(9-20(31)11-28-32)17-5-3-2-4-6-17/h2-12,14-16,34H,13H2,1H3/t16-,24-/m1/s1

Standard InChI Key:  QKNHRPGMXMSXLQ-VOIUYBSRSA-N

Alternative Forms

1. Parent:

   

   ALA4763109

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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: 462.46

Molecular Weight (Monoisotopic): 462.1616

AlogP: 3.18

#Rotatable Bonds: 6

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: 3.62

CX LogD: 3.62

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.42

Np Likeness Score: -1.06

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